# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_20210608
_database_code_depnum_ccdc_archive 'CCDC 2203442'
loop_
_audit_author_name
_audit_author_address
zz
;zz
China
;
_audit_update_record             
;
2022-08-25 deposited with the CCDC.	2023-05-01 downloaded from the CCDC.
;
_audit_creation_date             2021-10-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C24 H20 Br N O3 S'
_chemical_formula_sum            'C24 H20 Br N O3 S'
_chemical_formula_weight         482.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S Br'
_chemical_oxdiff_usercomment     'C H O N S P F Pt'
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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.3901(8)
_cell_length_b                   15.1733(8)
_cell_length_c                   16.2514(7)
_cell_angle_alpha                73.186(4)
_cell_angle_beta                 77.982(5)
_cell_angle_gamma                87.462(5)
_cell_volume                     2167.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3784
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.5000
_cell_measurement_theta_min      3.6110
_exptl_absorpt_coefficient_mu    2.018
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0917
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16234
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.11
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0802
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  22.00   1.00    8.34    --  -15.89 -99.00-150.00   44
  2  ω     36.00  84.00   1.00    8.34    --   16.20  77.00-150.00   48
  3  ω    -52.00   7.00   1.00    8.34    --   16.20 -38.00 -90.00   59
  4  ω      0.00  83.00   1.00    8.34    --   16.20  57.00  90.00   83
  5  ω     43.00  70.00   1.00    8.34    --   16.20 178.00 -60.00   27
  6  ω     11.00  79.00   1.00    8.34    --   16.20  57.00-180.00   68
  7  ω    -24.00  53.00   1.00    8.34    --   16.20 -99.00   0.00   77
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0101679000
_diffrn_orient_matrix_UB_12      0.0473021000
_diffrn_orient_matrix_UB_13      -0.0043597000
_diffrn_orient_matrix_UB_21      -0.0361998000
_diffrn_orient_matrix_UB_22      0.0121595000
_diffrn_orient_matrix_UB_23      -0.0358169000
_diffrn_orient_matrix_UB_31      -0.0674712000
_diffrn_orient_matrix_UB_32      -0.0003478000
_diffrn_orient_matrix_UB_33      0.0294552000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4496
_reflns_number_total             7620
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         7620
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0507
_refine_ls_restrained_S_all      0.944
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0292P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.1053
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C14(H14), C31(H31)
2.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C33(H33A,H33B), C38(H38A,H38B), C41(H41A,H41B), C43(H43A,
 H43B), C47(H47A,H47B)
2.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C17(H17), C18(H18), C22(H22), C28(H28), C29(H29), C32(H32),
 C36(H36), C37(H37), C40(H40), C42(H42), C44(H44), C45(H45), C46(H46), C48(H48),
  C52(H52), C54(H54), C55(H55), C58(H58), C65(H65)
2.d Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C53(H53A,H53B,H53C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Br1 Br 0.90328(6) 0.36184(3) 0.28969(3) 0.06840(18) Uani 1 d . . .
Br2 Br 0.81840(5) 0.69971(4) 1.25441(3) 0.06930(18) Uani 1 d . . .
S3 S 1.40162(13) 0.38402(8) 1.08810(8) 0.0588(3) Uani 1 d . . .
S4 S 1.26860(14) -0.02316(8) 0.57611(7) 0.0630(3) Uani 1 d . . .
O1 O 1.1917(3) 0.76903(18) 0.98529(17) 0.0575(8) Uani 1 d . . .
O2 O 0.7855(3) 0.2508(2) 0.61150(16) 0.0568(8) Uani 1 d . . .
N3 N 0.8862(4) 0.0933(2) 0.57064(18) 0.0441(9) Uani 1 d . . .
O4 O 1.2189(3) 0.4799(2) 0.93708(17) 0.0587(8) Uani 1 d . . .
O5 O 0.9214(3) -0.05671(19) 0.64513(16) 0.0632(9) Uani 1 d . . .
C6 C 1.1650(4) 0.6131(2) 1.0857(2) 0.0367(9) Uani 1 d . . .
N7 N 1.1373(4) 0.5861(2) 1.01094(19) 0.0434(8) Uani 1 d . . .
C8 C 1.1218(5) 0.0517(3) 0.5670(2) 0.0438(10) Uani 1 d . . .
C9 C 1.1271(5) 0.1415(3) 0.5241(2) 0.0416(10) Uani 1 d . . .
O10 O 1.0727(4) 0.8325(2) 1.19156(18) 0.0701(9) Uani 1 d . . .
C11 C 1.2558(4) 0.5327(3) 1.1266(2) 0.0392(10) Uani 1 d . . .
C12 C 0.9964(4) 0.6917(3) 1.1812(2) 0.0427(10) Uani 1 d . . .
C13 C 0.9455(4) 0.2218(3) 0.4370(2) 0.0405(10) Uani 1 d . . .
H13 H 0.9369 0.1841 0.4021 0.049 Uiso 1 calc . . R
C14 C 1.2551(5) 0.7045(3) 1.0496(2) 0.0470(11) Uani 1 d . . .
H14 H 1.3555 0.6926 1.0239 0.056 Uiso 1 calc . . R
C15 C 1.3018(4) 0.2926(3) 1.0769(2) 0.0438(10) Uani 1 d . . .
C16 C 0.9685(5) 0.0196(3) 0.6004(2) 0.0468(11) Uani 1 d . . .
C17 C 1.0249(4) 0.6239(3) 1.1448(2) 0.0407(10) Uani 1 d . . .
H17 H 0.9523 0.5796 1.1569 0.049 Uiso 1 calc . . R
C18 C 1.3179(5) 0.2748(3) 0.9974(2) 0.0491(11) Uani 1 d . . .
H18 H 1.3768 0.3131 0.9478 0.059 Uiso 1 calc . . R
C19 C 1.3187(4) 0.5299(2) 1.2025(2) 0.0402(10) Uani 1 d . . .
C20 C 1.2542(5) 0.7504(3) 1.1201(3) 0.0539(12) Uani 1 d . . .
H20A H 1.3065 0.7125 1.1630 0.065 Uiso 1 calc . . R
H20B H 1.3053 0.8092 1.0942 0.065 Uiso 1 calc . . R
C21 C 0.9323(4) 0.3111(3) 0.4047(2) 0.0450(10) Uani 1 d . . .
C22 C 1.2171(5) 0.2345(3) 1.1494(2) 0.0523(11) Uani 1 d . . .
H22 H 1.2063 0.2456 1.2037 0.063 Uiso 1 calc . . R
C23 C 1.2112(4) 0.5100(3) 1.0000(3) 0.0468(11) Uani 1 d . . .
C24 C 0.9408(5) 0.3772(3) 0.4545(3) 0.0502(11) Uani 1 d . . .
O25 O 0.9086(4) 0.4567(2) 0.42934(19) 0.0782(10) Uani 1 d . . .
C26 C 1.1043(5) 0.7656(3) 1.1658(2) 0.0488(11) Uani 1 d . . .
C27 C 0.9738(4) 0.1771(3) 0.5280(2) 0.0396(10) Uani 1 d . . .
C28 C 1.2331(5) 0.5282(3) 1.2844(2) 0.0516(11) Uani 1 d . . .
H28 H 1.1321 0.5266 1.2928 0.062 Uiso 1 calc . . R
C29 C 1.4683(5) 0.5307(3) 1.1932(3) 0.0507(11) Uani 1 d . . .
H29 H 1.5271 0.5297 1.1398 0.061 Uiso 1 calc . . R
C30 C 1.3126(5) -0.0235(3) 0.6764(2) 0.0438(10) Uani 1 d . . .
C31 C 0.9378(5) 0.2423(3) 0.5863(2) 0.0455(11) Uani 1 d . . .
H31 H 0.9796 0.2186 0.6388 0.055 Uiso 1 calc . . R
C32 C 1.1476(5) 0.1595(3) 1.1426(3) 0.0588(13) Uani 1 d . . .
H32 H 1.0898 0.1207 1.1924 0.071 Uiso 1 calc . . R
C33 C 0.9958(5) 0.3389(3) 0.5375(2) 0.0547(12) Uani 1 d . . .
H33A H 0.9668 0.3787 0.5752 0.066 Uiso 1 calc . . R
H33B H 1.1014 0.3382 0.5237 0.066 Uiso 1 calc . . R
C34 C 1.2815(4) 0.4763(3) 1.0765(2) 0.0413(10) Uani 1 d . . .
C35 C 1.2587(5) 0.1991(3) 0.4819(3) 0.0491(11) Uani 1 d . . .
C36 C 1.4473(7) 0.5333(3) 1.3401(4) 0.0803(16) Uani 1 d . . .
H36 H 1.4906 0.5363 1.3858 0.096 Uiso 1 calc . . R
C37 C 1.2931(5) 0.0250(3) 0.8045(3) 0.0640(13) Uani 1 d . . .
H37 H 1.2470 0.0603 0.8402 0.077 Uiso 1 calc . . R
C38 C 0.7329(5) 0.0997(3) 0.6054(3) 0.0565(12) Uani 1 d . . .
H38A H 0.6932 0.0394 0.6405 0.068 Uiso 1 calc . . R
H38B H 0.6813 0.1222 0.5577 0.068 Uiso 1 calc . . R
C39 C 1.1627(5) 0.1417(3) 1.0636(3) 0.0537(12) Uani 1 d . . .
C40 C 1.2473(5) 0.2007(3) 0.9910(3) 0.0544(12) Uani 1 d . . .
H40 H 1.2569 0.1902 0.9366 0.065 Uiso 1 calc . . R
C41 C 1.1848(5) 0.7370(3) 0.9115(3) 0.0633(13) Uani 1 d . . .
H41A H 1.2813 0.7209 0.8855 0.076 Uiso 1 calc . . R
H41B H 1.1486 0.7853 0.8674 0.076 Uiso 1 calc . . R
C42 C 1.2979(7) 0.5289(3) 1.3523(3) 0.0730(15) Uani 1 d . . .
H42 H 1.2407 0.5265 1.4070 0.088 Uiso 1 calc . . R
C43 C 1.0855(5) 0.6546(3) 0.9415(2) 0.0548(12) Uani 1 d . . .
H43A H 0.9871 0.6718 0.9631 0.066 Uiso 1 calc . . R
H43B H 1.0844 0.6298 0.8929 0.066 Uiso 1 calc . . R
C44 C 1.2430(5) 0.0267(3) 0.7305(3) 0.0583(12) Uani 1 d . . .
H44 H 1.1626 0.0617 0.7171 0.070 Uiso 1 calc . . R
C45 C 1.2933(6) 0.2356(3) 0.3910(3) 0.0669(14) Uani 1 d . . .
H45 H 1.2335 0.2235 0.3564 0.080 Uiso 1 calc . . R
C46 C 1.5313(6) 0.5331(3) 1.2612(3) 0.0696(14) Uani 1 d . . .
H46 H 1.6322 0.5346 1.2535 0.084 Uiso 1 calc . . R
C47 C 0.7142(5) 0.1650(3) 0.6615(3) 0.0642(13) Uani 1 d . . .
H47A H 0.6114 0.1748 0.6810 0.077 Uiso 1 calc . . R
H47B H 0.7557 0.1387 0.7130 0.077 Uiso 1 calc . . R
C48 C 1.3508(5) 0.2161(3) 0.5308(3) 0.0703(14) Uani 1 d . . .
H48 H 1.3303 0.1904 0.5914 0.084 Uiso 1 calc . . R
C50 C 1.4090(6) -0.0274(4) 0.8273(3) 0.0678(15) Uani 1 d . . .
C51 C 1.4637(7) -0.0270(4) 0.9080(3) 0.110(2) Uani 1 d . . .
H51A H 1.5080 0.0318 0.8989 0.166 Uiso 1 calc . . GR
H51B H 1.5343 -0.0744 0.9190 0.166 Uiso 1 calc . . GR
H51C H 1.3836 -0.0381 0.9575 0.166 Uiso 1 calc . . GR
C52 C 1.4275(5) -0.0765(3) 0.6988(3) 0.0632(13) Uani 1 d . . .
H52 H 1.4740 -0.1121 0.6635 0.076 Uiso 1 calc . . R
C53 C 1.0830(6) 0.0617(3) 1.0551(3) 0.0891(17) Uani 1 d . . .
H53A H 1.0720 0.0126 1.1088 0.134 Uiso 1 calc . . GR
H53B H 1.1376 0.0407 1.0077 0.134 Uiso 1 calc . . GR
H53C H 0.9887 0.0811 1.0433 0.134 Uiso 1 calc . . GR
C54 C 1.4727(6) 0.2703(4) 0.4918(5) 0.097(2) Uani 1 d . . .
H54 H 1.5323 0.2831 0.5261 0.116 Uiso 1 calc . . R
C55 C 1.4168(7) 0.2896(4) 0.3529(4) 0.0933(19) Uani 1 d . . .
H55 H 1.4392 0.3156 0.2923 0.112 Uiso 1 calc . . R
C58 C 1.4743(5) -0.0775(4) 0.7732(3) 0.0737(15) Uani 1 d . . .
H58 H 1.5534 -0.1135 0.7872 0.088 Uiso 1 calc . . R
C65 C 1.5068(7) 0.3054(4) 0.4035(5) 0.105(2) Uani 1 d . . .
H65 H 1.5917 0.3403 0.3771 0.126 Uiso 1 calc . . R


_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 C21 1.877(4) . ?
Br2 C12 1.860(4) . ?
S3 C15 1.779(4) . ?
S3 C34 1.751(4) . ?
S4 C8 1.749(4) . ?
S4 C30 1.762(4) . ?
O1 C14 1.421(4) . ?
O1 C41 1.431(5) . ?
O2 C31 1.415(5) . ?
O2 C47 1.429(5) . ?
N3 C16 1.359(5) . ?
N3 C27 1.455(4) . ?
N3 C38 1.443(5) . ?
O4 C23 1.223(4) . ?
O5 C16 1.221(4) . ?
C6 N7 1.464(4) . ?
C6 C11 1.526(5) . ?
C6 C14 1.553(5) . ?
C6 C17 1.492(5) . ?
N7 C23 1.356(5) . ?
N7 C43 1.448(5) . ?
C8 C9 1.337(5) . ?
C8 C16 1.479(6) . ?
C9 C27 1.510(5) . ?
C9 C35 1.468(5) . ?
O10 C26 1.209(5) . ?
C11 C19 1.465(5) . ?
C11 C34 1.326(5) . ?
C12 C17 1.319(5) . ?
C12 C26 1.476(5) . ?
C13 C21 1.315(5) . ?
C13 C27 1.512(5) . ?
C14 C20 1.502(5) . ?
C15 C18 1.373(5) . ?
C15 C22 1.367(5) . ?
C18 C40 1.369(5) . ?
C19 C28 1.398(5) . ?
C19 C29 1.382(5) . ?
C20 C26 1.490(6) . ?
C21 C24 1.474(5) . ?
C22 C32 1.379(5) . ?
C23 C34 1.480(5) . ?
C24 O25 1.202(5) . ?
C24 C33 1.495(5) . ?
C27 C31 1.539(5) . ?
C28 C42 1.369(6) . ?
C29 C46 1.368(6) . ?
C30 C44 1.373(5) . ?
C30 C52 1.365(6) . ?
C31 C33 1.514(5) . ?
C32 C39 1.366(5) . ?
C35 C45 1.392(5) . ?
C35 C48 1.368(6) . ?
C36 C42 1.377(7) . ?
C36 C46 1.359(6) . ?
C37 C44 1.372(5) . ?
C37 C50 1.368(6) . ?
C38 C47 1.511(6) . ?
C39 C40 1.374(5) . ?
C39 C53 1.507(6) . ?
C41 C43 1.495(5) . ?
C45 C55 1.376(6) . ?
C48 C54 1.366(6) . ?
C50 C51 1.507(6) . ?
C50 C58 1.359(7) . ?
C52 C58 1.365(6) . ?
C54 C65 1.352(7) . ?
C55 C65 1.367(8) . ?

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
C34 S3 C15 104.08(19) . . ?
C8 S4 C30 103.89(19) . . ?
C14 O1 C41 113.0(3) . . ?
C31 O2 C47 112.6(3) . . ?
C16 N3 C27 112.1(3) . . ?
C16 N3 C38 123.9(3) . . ?
C38 N3 C27 119.6(3) . . ?
N7 C6 C11 101.2(3) . . ?
N7 C6 C14 108.1(3) . . ?
N7 C6 C17 110.4(3) . . ?
C11 C6 C14 111.5(3) . . ?
C17 C6 C11 114.0(3) . . ?
C17 C6 C14 111.1(3) . . ?
C23 N7 C6 112.9(3) . . ?
C23 N7 C43 124.1(3) . . ?
C43 N7 C6 118.8(3) . . ?
C9 C8 S4 127.2(3) . . ?
C9 C8 C16 109.9(4) . . ?
C16 C8 S4 122.7(3) . . ?
C8 C9 C27 109.1(3) . . ?
C8 C9 C35 126.7(4) . . ?
C35 C9 C27 124.2(3) . . ?
C19 C11 C6 122.5(3) . . ?
C34 C11 C6 109.5(3) . . ?
C34 C11 C19 127.5(4) . . ?
C17 C12 Br2 122.0(3) . . ?
C17 C12 C26 121.6(4) . . ?
C26 C12 Br2 116.4(3) . . ?
C21 C13 C27 123.4(3) . . ?
O1 C14 C6 110.5(3) . . ?
O1 C14 C20 105.1(3) . . ?
C20 C14 C6 111.5(3) . . ?
C18 C15 S3 120.8(3) . . ?
C22 C15 S3 120.0(3) . . ?
C22 C15 C18 119.1(4) . . ?
N3 C16 C8 106.0(3) . . ?
O5 C16 N3 125.5(4) . . ?
O5 C16 C8 128.6(4) . . ?
C12 C17 C6 124.9(4) . . ?
C40 C18 C15 120.0(4) . . ?
C28 C19 C11 122.5(4) . . ?
C29 C19 C11 119.2(3) . . ?
C29 C19 C28 118.2(4) . . ?
C26 C20 C14 112.8(3) . . ?
C13 C21 Br1 120.9(3) . . ?
C13 C21 C24 123.2(3) . . ?
C24 C21 Br1 116.0(3) . . ?
C15 C22 C32 120.5(4) . . ?
O4 C23 N7 125.2(4) . . ?
O4 C23 C34 129.0(4) . . ?
N7 C23 C34 105.7(4) . . ?
C21 C24 C33 115.1(3) . . ?
O25 C24 C21 122.4(4) . . ?
O25 C24 C33 122.4(4) . . ?
O10 C26 C12 121.4(4) . . ?
O10 C26 C20 122.7(4) . . ?
C12 C26 C20 115.9(4) . . ?
N3 C27 C9 102.3(3) . . ?
N3 C27 C13 110.8(3) . . ?
N3 C27 C31 108.3(3) . . ?
C9 C27 C13 111.2(3) . . ?
C9 C27 C31 112.5(3) . . ?
C13 C27 C31 111.3(3) . . ?
C42 C28 C19 120.0(4) . . ?
C46 C29 C19 121.0(4) . . ?
C44 C30 S4 124.9(3) . . ?
C52 C30 S4 115.8(4) . . ?
C52 C30 C44 119.2(4) . . ?
O2 C31 C27 110.9(3) . . ?
O2 C31 C33 105.6(3) . . ?
C33 C31 C27 111.6(3) . . ?
C39 C32 C22 120.7(4) . . ?
C24 C33 C31 112.0(3) . . ?
C11 C34 S3 125.9(3) . . ?
C11 C34 C23 110.3(4) . . ?
C23 C34 S3 123.1(3) . . ?
C45 C35 C9 120.3(4) . . ?
C48 C35 C9 120.8(4) . . ?
C48 C35 C45 118.9(4) . . ?
C46 C36 C42 119.8(5) . . ?
C50 C37 C44 121.8(5) . . ?
N3 C38 C47 108.5(3) . . ?
C32 C39 C40 118.4(4) . . ?
C32 C39 C53 121.0(4) . . ?
C40 C39 C53 120.6(4) . . ?
C18 C40 C39 121.3(4) . . ?
O1 C41 C43 109.1(3) . . ?
C28 C42 C36 120.5(5) . . ?
N7 C43 C41 108.5(3) . . ?
C37 C44 C30 119.5(4) . . ?
C55 C45 C35 119.3(5) . . ?
C36 C46 C29 120.4(5) . . ?
O2 C47 C38 109.4(3) . . ?
C54 C48 C35 120.9(5) . . ?
C37 C50 C51 120.9(5) . . ?
C58 C50 C37 117.4(4) . . ?
C58 C50 C51 121.7(5) . . ?
C30 C52 C58 120.0(5) . . ?
C65 C54 C48 120.2(6) . . ?
C65 C55 C45 120.4(5) . . ?
C50 C58 C52 122.1(5) . . ?
C54 C65 C55 120.2(6) . . ?

_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 1.461
_oxdiff_exptl_absorpt_empirical_full_min 0.752

# start Validation Reply Form
_vrf_PLAT910_20210608            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         17 Note  
RESPONSE: Theta min = 3.11 deg. The theta value of the missing reflections
are less than 3.11 deg. and therefore reflections were excluded.    
;
