# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_rc34
_database_code_depnum_ccdc_archive 'CCDC 2075165'
loop_
_audit_author_name
_audit_author_address
'Vinod Kumar'
;University of Hyderabad
India
;
_audit_update_record             
;
2021-04-03 deposited with the CCDC.	2021-06-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_rc34                
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: Weakly diffracting crystal
;
_vrf_PLAT020_rc34                
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.204 Report
RESPONSE: Weakly diffracting crystal
;
# Added during the CSD deposition process: Saturday 03 April 2021 09:05 AM
# end Validation Reply Form

_audit_creation_date             2021-04-02
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H16 F6 N2 S'
_chemical_formula_sum            'C29 H16 F6 N2 S'
_chemical_formula_weight         538.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N F S'
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'
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 21/n'
_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                   12.6615(7)
_cell_length_b                   4.8528(2)
_cell_length_c                   39.0056(17)
_cell_angle_alpha                90
_cell_angle_beta                 98.502(4)
_cell_angle_gamma                90
_cell_volume                     2370.31(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5492
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      25.9280
_cell_measurement_theta_min      2.0920
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.960
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19211
_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 yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Monoclinic
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2037
_diffrn_reflns_av_unetI/netI     0.2345
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            21184
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.949
_diffrn_reflns_theta_min         2.112
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      105(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      3.00  29.00   0.50    9.20    --   16.22  30.00  30.00   52
  2  ω     55.00  87.00   0.50    9.20    --   16.22  30.00  30.00   64
  3  ω     -1.00  25.00   0.50    9.20    --   16.22  77.00 -60.00   52
  4  ω     56.00  86.00   0.50    9.20    --   16.22  77.00 -60.00   60
  5  ω     44.00  69.00   0.50    9.20    --   16.22 170.00 -16.00   50
  6  ω     64.00  90.00   0.50    9.20    --   16.22  30.00-150.00   52
  7  ω      6.00  32.00   0.50    9.20    --   16.22  30.00-150.00   52
  8  ω    -57.00 -32.00   0.50    9.20    --  -14.97 115.00-158.00   50
  9  ω    -81.00   7.00   0.50    9.20    --  -14.97 -30.00-150.00  176
 10  ω    -36.00  -1.00   0.50    9.20    --   16.22 -94.00-150.00   70
 11  ω    -57.00  38.00   0.50    9.20    --   16.22 -30.00-150.00  190
 12  ω     41.00  66.00   0.50    9.20    --   16.22-170.00 -31.00   50
 13  ω      9.00  35.00   0.50    9.20    --   16.22 -94.00   0.00   52
 14  ω     10.00  64.00   0.50    9.20    --   16.22-125.00 -30.00  108
 15  ω    -36.00  -9.00   0.50    9.20    --   16.22 -94.00   0.00   54
 16  ω    -93.00 -68.00   0.50    9.20    --  -14.97-170.00 -31.00   50
 17  ω     10.00  35.00   0.50    9.20    --   16.22-115.00 111.00   50
 18  ω    -27.00  17.00   0.50    9.20    --  -14.97 -94.00 150.00   88
 19  ω    -85.00   6.00   0.50    9.20    --  -14.97 -30.00 120.00  182
 20  ω    -67.00 -41.00   0.50    9.20    --  -14.97 125.00  90.00   52
 21  ω    -85.00 -60.00   0.50    9.20    --  -14.97 170.00 -16.00   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      0.0303422000
_diffrn_orient_matrix_UB_12      -0.0216382000
_diffrn_orient_matrix_UB_13      0.0165735000
_diffrn_orient_matrix_UB_21      0.0477754000
_diffrn_orient_matrix_UB_22      0.0114126000
_diffrn_orient_matrix_UB_23      -0.0073468000
_diffrn_orient_matrix_UB_31      0.0007103000
_diffrn_orient_matrix_UB_32      0.1442130000
_diffrn_orient_matrix_UB_33      0.0030708000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\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                1959
_reflns_number_total             4812
_reflns_odcompleteness_completeness 98.02
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         4812
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.2165
_refine_ls_R_factor_gt           0.0903
_refine_ls_restrained_S_all      1.038
_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)+(0.1095P)²+1.5165P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1965
_refine_ls_wR_factor_ref         0.3128
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 F5A-F4A \\sim F5A-F6A \\sim F4A-F6A
 with sigma of 0.04
 C1A-C2 \\sim C1A-F5A \\sim C1A-F4A \\sim C1A-F6A
 with sigma of 0.02
 F5B-F6B \\sim F5B-F4B \\sim F6B-F4B
 with sigma of 0.04
 C1B-C2 \\sim C1B-F5B \\sim C1B-F6B \\sim C1B-F4B
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C1A, F5A, C2, F4A, F6A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1B, F4B, F5B, F6B, C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(F5B)=Sof(C1B)=Sof(F6B)=Sof(F4B)=1-FVAR(1)
 Sof(C1A)=Sof(F5A)=Sof(F4A)=Sof(F6A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C5(H5), C12(H12), C25(H25), C21(H21), C16(H16), C15(H15), C10(H10),
 C7(H7), C28(H28), C3(H3), C26(H26), C18(H18), C20(H20), C27(H27), C19(H19)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.37204(15) 0.1973(3) 0.73120(4) 0.0405(5) Uani 1 1 d . . . . .
F3 F 1.0776(4) 1.1692(8) 0.52979(12) 0.0669(13) Uani 1 1 d . . . . .
F2 F 1.0267(4) 1.5402(7) 0.55040(11) 0.0664(14) Uani 1 1 d . . . . .
F1 F 1.0753(4) 1.2040(10) 0.58372(11) 0.0800(17) Uani 1 1 d . . . . .
N2 N 0.4515(4) -0.1553(9) 0.67757(12) 0.0313(13) Uani 1 1 d . . . . .
C14 C 0.5015(5) -0.0058(10) 0.65395(14) 0.0279(15) Uani 1 1 d . . . . .
C13 C 0.6134(5) 0.0305(11) 0.65890(14) 0.0305(15) Uani 1 1 d . . . . .
H13 H 0.654987 -0.060016 0.677126 0.037 Uiso 1 1 calc R . . . .
C6 C 0.7730(5) 0.8638(10) 0.56565(14) 0.0304(15) Uani 1 1 d . . . . .
C24 C 0.5075(5) -0.1989(10) 0.71208(14) 0.0266(14) Uani 1 1 d . . . . .
C11 C 0.6029(6) 0.3349(11) 0.60946(15) 0.0321(15) Uani 1 1 d . . . . .
C23 C 0.4763(6) -0.0431(10) 0.73894(15) 0.0344(16) Uani 1 1 d . . . . .
C17 C 0.3384(5) -0.1455(11) 0.67488(15) 0.0317(15) Uani 1 1 d . . . . .
C22 C 0.2897(6) 0.0238(11) 0.69751(14) 0.0309(15) Uani 1 1 d . . . . .
C5 C 0.8765(6) 0.9759(10) 0.57074(14) 0.0341(16) Uani 1 1 d . . . . .
H5 H 0.924440 0.920568 0.589896 0.041 Uiso 1 1 calc R . . . .
C12 C 0.6622(5) 0.1966(11) 0.63737(14) 0.0304(15) Uani 1 1 d . . . . .
H12 H 0.736051 0.217463 0.641435 0.037 Uiso 1 1 calc R . . . .
C25 C 0.5855(6) -0.3963(11) 0.71864(15) 0.0365(16) Uani 1 1 d . . . . .
H25 H 0.603969 -0.503343 0.700651 0.044 Uiso 1 1 calc R . . . .
C9 C 0.7406(6) 0.6569(11) 0.59020(14) 0.0332(16) Uani 1 1 d . . . . .
C21 C 0.1809(6) 0.0539(12) 0.69365(16) 0.0391(17) Uani 1 1 d . . . . .
H21 H 0.150221 0.169051 0.708495 0.047 Uiso 1 1 calc R . . . .
C4 C 0.9090(6) 1.1663(11) 0.54802(15) 0.0335(15) Uani 1 1 d . . . . .
C16 C 0.4932(6) 0.2813(12) 0.60321(15) 0.0413(19) Uani 1 1 d . . . . .
H16 H 0.452647 0.360415 0.583881 0.050 Uiso 1 1 calc R . . . .
C2 C 0.7353(6) 1.1423(11) 0.51345(14) 0.0344(15) Uani 1 1 d D U . . .
C15 C 0.4425(6) 0.1157(11) 0.62455(15) 0.0373(17) Uani 1 1 d . . . . .
H15 H 0.369336 0.084958 0.619441 0.045 Uiso 1 1 calc R . . . .
C10 C 0.6460(6) 0.5307(11) 0.58709(15) 0.0349(17) Uani 1 1 d . . . . .
H10 H 0.599676 0.576237 0.567104 0.042 Uiso 1 1 calc R . . . .
C7 C 0.7042(6) 0.9501(11) 0.53643(14) 0.0387(18) Uani 1 1 d . . . . .
H7 H 0.635590 0.877057 0.532164 0.046 Uiso 1 1 calc R . . . .
C28 C 0.5312(6) -0.0813(12) 0.77251(16) 0.0409(18) Uani 1 1 d . . . . .
H28 H 0.514253 0.027242 0.790574 0.049 Uiso 1 1 calc R . . . .
C3 C 0.8393(6) 1.2497(12) 0.51922(16) 0.0363(16) Uani 1 1 d . . . . .
H3 H 0.861136 1.376081 0.503784 0.044 Uiso 1 1 calc R . . . .
C00R C 1.0198(6) 1.2679(12) 0.55320(16) 0.0369(16) Uani 1 1 d . . . . .
C26 C 0.6368(6) -0.4353(12) 0.75231(16) 0.0392(17) Uani 1 1 d . . . . .
H26 H 0.689636 -0.568848 0.756884 0.047 Uiso 1 1 calc R . . . .
C18 C 0.2732(6) -0.2955(12) 0.64998(16) 0.0397(18) Uani 1 1 d . . . . .
H18 H 0.303274 -0.417370 0.635753 0.048 Uiso 1 1 calc R . . . .
C20 C 0.1168(6) -0.0872(13) 0.66764(16) 0.0423(18) Uani 1 1 d . . . . .
H20 H 0.043131 -0.063975 0.664457 0.051 Uiso 1 1 calc R . . . .
C27 C 0.6095(6) -0.2765(13) 0.77897(16) 0.0426(18) Uani 1 1 d . . . . .
H27 H 0.644459 -0.302212 0.801432 0.051 Uiso 1 1 calc R . . . .
C8 C 0.8220(6) 0.6007(14) 0.61871(18) 0.051(2) Uani 1 1 d . . . . .
F5B F 0.5682(16) 1.081(4) 0.4749(6) 0.082(6) Uani 0.44(2) 1 d D U P A 2
C1B C 0.6645(13) 1.202(3) 0.4824(3) 0.049(5) Uani 0.44(2) 1 d D U P A 2
C19 C 0.1641(6) -0.2648(13) 0.64625(18) 0.0438(18) Uani 1 1 d . . . . .
H19 H 0.121183 -0.364046 0.629162 0.053 Uiso 1 1 calc R . . . .
N1 N 0.8882(6) 0.5599(15) 0.64137(17) 0.091(3) Uani 1 1 d . . . . .
F6B F 0.6402(19) 1.471(3) 0.4801(5) 0.091(8) Uani 0.44(2) 1 d D U P A 2
F4B F 0.7018(11) 1.165(5) 0.4523(3) 0.090(7) Uani 0.44(2) 1 d D U P A 2
C1A C 0.6617(10) 1.242(3) 0.4842(3) 0.042(4) Uani 0.56(2) 1 d D U P A 1
F5A F 0.6158(17) 1.030(3) 0.4663(5) 0.104(8) Uani 0.56(2) 1 d D U P A 1
F4A F 0.7050(10) 1.403(4) 0.4626(4) 0.100(7) Uani 0.56(2) 1 d D U P A 1
F6A F 0.5791(12) 1.386(3) 0.4926(3) 0.081(5) Uani 0.56(2) 1 d D U P A 1


_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 C23 1.754(6) . ?
S1 C22 1.766(6) . ?
F3 C00R 1.341(8) . ?
F2 C00R 1.330(6) . ?
F1 C00R 1.327(7) . ?
N2 C14 1.396(8) . ?
N2 C24 1.442(7) . ?
N2 C17 1.421(8) . ?
C14 C13 1.413(8) . ?
C14 C15 1.403(7) . ?
C13 H13 0.9300 . ?
C13 C12 1.375(8) . ?
C6 C5 1.406(9) . ?
C6 C9 1.486(8) . ?
C6 C7 1.392(8) . ?
C24 C23 1.396(8) . ?
C24 C25 1.372(8) . ?
C11 C12 1.400(7) . ?
C11 C16 1.399(9) . ?
C11 C10 1.450(8) . ?
C23 C28 1.401(8) . ?
C17 C22 1.412(9) . ?
C17 C18 1.384(8) . ?
C22 C21 1.372(9) . ?
C5 H5 0.9300 . ?
C5 C4 1.384(8) . ?
C12 H12 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.389(8) . ?
C9 C10 1.335(9) . ?
C9 C8 1.426(9) . ?
C21 H21 0.9300 . ?
C21 C20 1.383(8) . ?
C4 C3 1.383(8) . ?
C4 C00R 1.472(9) . ?
C16 H16 0.9300 . ?
C16 C15 1.381(9) . ?
C2 C7 1.390(8) . ?
C2 C3 1.403(9) . ?
C2 C1B 1.427(13) . ?
C2 C1A 1.445(11) . ?
C15 H15 0.9300 . ?
C10 H10 0.9300 . ?
C7 H7 0.9300 . ?
C28 H28 0.9300 . ?
C28 C27 1.367(9) . ?
C3 H3 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.379(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.375(9) . ?
C20 H20 0.9300 . ?
C20 C19 1.395(10) . ?
C27 H27 0.9300 . ?
C8 N1 1.142(8) . ?
F5B C1B 1.346(14) . ?
C1B F6B 1.342(14) . ?
C1B F4B 1.341(14) . ?
C19 H19 0.9300 . ?
C1A F5A 1.325(12) . ?
C1A F4A 1.327(12) . ?
C1A F6A 1.340(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
C23 S1 C22 99.0(3) . . ?
C14 N2 C24 119.0(5) . . ?
C14 N2 C17 119.0(5) . . ?
C17 N2 C24 115.2(5) . . ?
N2 C14 C13 121.2(5) . . ?
N2 C14 C15 121.3(6) . . ?
C15 C14 C13 117.5(6) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 C14 121.5(5) . . ?
C12 C13 H13 119.3 . . ?
C5 C6 C9 120.7(5) . . ?
C7 C6 C5 117.2(6) . . ?
C7 C6 C9 122.1(6) . . ?
C23 C24 N2 117.8(5) . . ?
C25 C24 N2 121.2(5) . . ?
C25 C24 C23 120.9(5) . . ?
C12 C11 C10 125.1(6) . . ?
C16 C11 C12 116.9(6) . . ?
C16 C11 C10 118.0(5) . . ?
C24 C23 S1 121.4(4) . . ?
C24 C23 C28 118.2(6) . . ?
C28 C23 S1 120.4(5) . . ?
C22 C17 N2 120.1(5) . . ?
C18 C17 N2 121.6(6) . . ?
C18 C17 C22 118.3(6) . . ?
C17 C22 S1 118.6(5) . . ?
C21 C22 S1 120.3(5) . . ?
C21 C22 C17 121.1(6) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 C6 121.8(6) . . ?
C4 C5 H5 119.1 . . ?
C13 C12 C11 121.2(6) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.6(6) . . ?
C26 C25 H25 120.2 . . ?
C10 C9 C6 125.5(6) . . ?
C10 C9 C8 121.2(6) . . ?
C8 C9 C6 113.3(6) . . ?
C22 C21 H21 120.1 . . ?
C22 C21 C20 119.9(6) . . ?
C20 C21 H21 120.1 . . ?
C5 C4 C00R 120.2(6) . . ?
C3 C4 C5 120.1(6) . . ?
C3 C4 C00R 119.6(6) . . ?
C11 C16 H16 118.6 . . ?
C15 C16 C11 122.8(6) . . ?
C15 C16 H16 118.6 . . ?
C7 C2 C3 119.6(6) . . ?
C7 C2 C1B 118.8(9) . . ?
C7 C2 C1A 121.5(8) . . ?
C3 C2 C1B 121.2(9) . . ?
C3 C2 C1A 118.9(7) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.9(7) . . ?
C16 C15 H15 120.1 . . ?
C11 C10 H10 114.4 . . ?
C9 C10 C11 131.2(6) . . ?
C9 C10 H10 114.4 . . ?
C6 C7 H7 119.1 . . ?
C2 C7 C6 121.8(7) . . ?
C2 C7 H7 119.1 . . ?
C23 C28 H28 119.7 . . ?
C27 C28 C23 120.7(6) . . ?
C27 C28 H28 119.7 . . ?
C4 C3 C2 119.5(6) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
F3 C00R C4 113.1(5) . . ?
F2 C00R F3 104.5(6) . . ?
F2 C00R C4 113.2(6) . . ?
F1 C00R F3 104.9(6) . . ?
F1 C00R F2 105.9(5) . . ?
F1 C00R C4 114.4(6) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(6) . . ?
C27 C26 H26 119.9 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.1(7) . . ?
C19 C18 H18 119.9 . . ?
C21 C20 H20 120.4 . . ?
C21 C20 C19 119.2(7) . . ?
C19 C20 H20 120.4 . . ?
C28 C27 C26 120.3(6) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
N1 C8 C9 178.7(8) . . ?
F5B C1B C2 122.0(16) . . ?
F6B C1B C2 111.2(12) . . ?
F6B C1B F5B 102.8(13) . . ?
F4B C1B C2 117.2(13) . . ?
F4B C1B F5B 100.2(13) . . ?
F4B C1B F6B 100.5(13) . . ?
C18 C19 C20 121.1(6) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
F5A C1A C2 109.8(11) . . ?
F5A C1A F4A 108.2(13) . . ?
F5A C1A F6A 103.6(11) . . ?
F4A C1A C2 114.8(11) . . ?
F4A C1A F6A 105.1(11) . . ?
F6A C1A C2 114.5(10) . . ?

_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 5.341
_oxdiff_exptl_absorpt_empirical_full_min 0.151
