# Electronic Supplementary Material (ESI) for Polymer 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_y5_2
_database_code_depnum_ccdc_archive 'CCDC 2302738'
loop_
_audit_author_name
_audit_author_address
'Huajie Chen'
;Xiangtan University
China
;
_audit_update_record             
;
2023-10-23 deposited with the CCDC.	2023-11-28 downloaded from the CCDC.
;
_audit_creation_date             2023-10-22
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H24 Br2 N2 O4 S2'
_chemical_formula_sum            'C28 H24 Br2 N2 O4 S2'
_chemical_formula_weight         676.43
_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 0.0181 0.0091 '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 -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   15.37851(9)
_cell_length_b                   22.32456(14)
_cell_length_c                   7.70669(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.6555(5)
_cell_angle_gamma                90
_cell_volume                     2644.74(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16078
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.3220
_cell_measurement_theta_min      2.8800
_shelx_estimated_absorpt_T_max   0.573
_shelx_estimated_absorpt_T_min   0.503
_exptl_absorpt_coefficient_mu    5.692
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            25803
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         2.875
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00  69.00   0.50    0.50    --   42.30 -57.00  90.00  218
  2  ω     -5.00  28.00   0.50    0.50    --   42.30 -82.00-120.00   66
  3  ω     83.00 131.00   0.50    0.50    --   42.30  77.00 -30.00   96
  4  ω    -19.00  50.00   0.50    0.50    --   42.30 -57.00 -60.00  138
  5  ω    -30.00  82.00   0.50    0.50    --   42.30 -82.00 -90.00  224
  6  ω    -26.00  85.00   0.50    0.50    --   42.30 -82.00  60.00  222
  7  ω     84.00 121.00   0.50    0.50    --   42.30  77.00   0.00   74
  8  ω     12.00 191.00   0.50    0.66    --  101.60 -12.00 -90.00  358
  9  ω     18.00  44.00   0.50    0.66    --  101.60 -82.00 -30.00   52
 10  ω     99.00 129.00   0.50    0.66    --  101.60 -82.00-120.00   60
 11  ω     67.00 139.00   0.50    0.66    --  101.60 -82.00 -30.00  144
 12  ω     40.00 122.00   0.50    0.66    --  101.60 -82.00 150.00  164
 13  ω     91.00 117.00   0.50    0.66    --  101.60 -82.00 -60.00   52
 14  ω     54.00  93.00   0.50    0.66    --  101.60  38.00-180.00   78
 15  ω     12.00  95.00   0.50    0.66    --  101.60 -82.00-120.00  166
 16  ω     38.00  78.00   0.50    0.66    --  101.60 -38.00 150.00   80
 17  ω     88.00 133.00   0.50    0.66    --  101.60 -50.00-150.00   90
 18  ω     90.00 116.00   0.50    0.66    --  101.60 -63.00   0.00   52
 19  ω     13.00  80.00   0.50    0.66    --  101.60 -63.00   0.00  134
 20  ω    104.00 149.00   0.50    0.66    --  101.60 -38.00 150.00   90
 21  ω     91.00 142.00   0.50    0.66    --  101.60 -82.00  90.00  102
 22  ω     99.00 160.00   0.50    0.66    --  101.60  38.00-180.00  122
 23  ω     35.00 118.00   0.50    0.66    --  101.60 -82.00  60.00  166
 24  ω     34.00  67.00   0.50    0.66    --  101.60 -50.00-150.00   66
 25  ω     80.00 122.00   0.50    0.66    --  101.60 -82.00  30.00   84
 26  ω     14.00  39.00   0.50    0.66    --  101.60 -82.00-150.00   50
 27  ω     85.00 139.00   0.50    0.66    --  101.60 -82.00-150.00  108
 28  ω     53.00 137.00   0.50    0.66    --  101.60 -82.00 -90.00  168
 29  ω     20.00 161.00   0.50    0.66    --  101.60 -25.00   0.00  282
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0980281000
_diffrn_orient_matrix_UB_12      -0.0138605000
_diffrn_orient_matrix_UB_13      0.0042609000
_diffrn_orient_matrix_UB_21      -0.0180120000
_diffrn_orient_matrix_UB_22      0.0651271000
_diffrn_orient_matrix_UB_23      0.0542446000
_diffrn_orient_matrix_UB_31      -0.0102665000
_diffrn_orient_matrix_UB_32      0.0180554000
_diffrn_orient_matrix_UB_33      -0.1925361000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4403
_reflns_number_total             4680
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.00015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         4680
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      1.166
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0356P)²+2.1226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0732
_refine_special_details          ?
_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. Restrained distances
 C25B-C24B = C25B-C26B
 1.54 with sigma of 0.01
 Br1-C1
 1.5 with sigma of 0.01
 C24B-C25 \\sim C24B-C25B
 with sigma of 0.02
 C24B-C26B \\sim C24B-C26
 with sigma of 0.04
 C27B-C25 \\sim C27B-C25B
 with sigma of 0.02
 C24-C25 \\sim C24-C25B
 with sigma of 0.02
 C24-C26B \\sim C24-C26
 with sigma of 0.04
 C26B-C25 \\sim C26-C25B
 with sigma of 0.02
 C27B-C26B \\sim C27B-C26
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 C24, C25, C26, C27, C28
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C24B, C25B, C26B, C27B, C28B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Sof(Br3)=Sof(C24B)=Sof(H24B)=Sof(C25B)=Sof(H25C)=Sof(H25D)=Sof(C26B)=
 Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C27B)=Sof(H27C)=Sof(H27D)=Sof(C28B)=
 Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(1)
 Sof(Br2)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=
 Sof(H26B)=Sof(H26C)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=
 Sof(H28C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C19(H19), C24(H24), C24B(H24B)
5.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C22(H22A,H22B), C25(H25A,H25B), C25B(H25C,H25D), C27(H27A,
 H27B), C27B(H27C,H27D)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C9(H9)
5.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C26(H26A,H26B,H26C), C26B(H26D,H26E,
 H26F), C28(H28A,H28B,H28C), C28B(H28D,H28E,H28F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.60157(2) 0.95423(2) 0.71099(3) 0.04410(9) Uani 1 1 d D . . . .
Br2 Br 1.11389(9) 0.73905(9) 0.3430(2) 0.0327(2) Uani 0.477(5) 1 d . . P A 1
Br3 Br 1.11276(9) 0.76071(13) 0.34011(18) 0.0403(3) Uani 0.523(5) 1 d . . P A 2
S1 S 0.77492(4) 0.89589(3) 0.59544(7) 0.03783(14) Uani 1 1 d . . . . .
S2 S 0.95543(3) 0.82406(3) 0.46612(7) 0.04214(15) Uani 1 1 d . . . . .
O1 O 0.53415(10) 0.74784(7) 0.8420(2) 0.0411(4) Uani 1 1 d . . . . .
O2 O 0.93526(11) 0.58646(9) 0.5127(3) 0.0712(7) Uani 1 1 d . . . . .
O3 O 0.68755(11) 0.48874(8) 0.6370(3) 0.0584(5) Uani 1 1 d . . . . .
O4 O 0.52918(10) 0.55043(7) 0.7062(2) 0.0455(4) Uani 1 1 d . . . . .
N1 N 0.50907(11) 0.64973(8) 0.7736(2) 0.0346(4) Uani 1 1 d . . . . .
N2 N 0.82043(12) 0.52591(9) 0.5596(3) 0.0492(6) Uani 1 1 d . . . . .
C1 C 0.66904(14) 0.88771(10) 0.6644(3) 0.0359(5) Uani 1 1 d D . . . .
C2 C 0.64569(13) 0.82938(10) 0.6822(3) 0.0311(4) Uani 1 1 d . . . . .
H2 H 0.589969 0.817103 0.718748 0.037 Uiso 1 1 calc R U . . .
C3 C 0.71402(12) 0.78788(9) 0.6402(2) 0.0288(4) Uani 1 1 d . . . . .
C4 C 0.78753(13) 0.81932(10) 0.5895(3) 0.0316(4) Uani 1 1 d . . . . .
C5 C 0.86232(13) 0.78936(11) 0.5345(3) 0.0334(5) Uani 1 1 d . . . . .
C6 C 0.86598(13) 0.72720(10) 0.5264(3) 0.0309(4) Uani 1 1 d . . . . .
C7 C 0.79248(12) 0.69189(10) 0.5804(2) 0.0289(4) Uani 1 1 d . . . . .
C8 C 0.71500(12) 0.72295(10) 0.6404(2) 0.0277(4) Uani 1 1 d . . . . .
C9 C 0.94876(13) 0.70835(11) 0.4582(3) 0.0352(5) Uani 1 1 d . . . . .
H9 H 0.964586 0.667734 0.440214 0.042 Uiso 1 1 calc R U . . .
C10 C 1.00022(15) 0.75525(12) 0.4235(3) 0.0429(6) Uani 1 1 d . . . . .
C11 C 0.64336(12) 0.68693(10) 0.6901(2) 0.0282(4) Uani 1 1 d . . . . .
C12 C 0.64296(13) 0.62561(10) 0.6710(3) 0.0299(4) Uani 1 1 d . . . . .
C13 C 0.71699(13) 0.59597(10) 0.6187(3) 0.0318(4) Uani 1 1 d . . . . .
C14 C 0.79056(12) 0.62810(10) 0.5789(3) 0.0306(4) Uani 1 1 d . . . . .
C15 C 0.85968(14) 0.58119(11) 0.5437(3) 0.0427(6) Uani 1 1 d . . . . .
C16 C 0.73425(15) 0.53027(11) 0.6082(3) 0.0426(6) Uani 1 1 d . . . . .
C17 C 0.55757(13) 0.70209(10) 0.7749(3) 0.0316(4) Uani 1 1 d . . . . .
C18 C 0.55596(13) 0.60060(10) 0.7164(3) 0.0330(5) Uani 1 1 d . . . . .
C19 C 0.41832(13) 0.64398(11) 0.8289(3) 0.0369(5) Uani 1 1 d . . . . .
H19 H 0.400823 0.602065 0.798286 0.044 Uiso 1 1 calc R U . . .
C20 C 0.35829(15) 0.68364(13) 0.7216(3) 0.0449(6) Uani 1 1 d . . . . .
H20A H 0.297912 0.676676 0.757987 0.054 Uiso 1 1 calc R U . . .
H20B H 0.372853 0.725936 0.747825 0.054 Uiso 1 1 calc R U . . .
C21 C 0.36133(19) 0.67475(15) 0.5307(4) 0.0582(7) Uani 1 1 d . . . . .
H21A H 0.314583 0.697845 0.473214 0.087 Uiso 1 1 calc R U . . .
H21B H 0.353763 0.632145 0.503610 0.087 Uiso 1 1 calc R U . . .
H21C H 0.417655 0.688402 0.489378 0.087 Uiso 1 1 calc R U . . .
C22 C 0.41179(16) 0.64783(15) 1.0224(3) 0.0523(7) Uani 1 1 d . . . . .
H22A H 0.426045 0.689135 1.060379 0.063 Uiso 1 1 calc R U . . .
H22B H 0.455205 0.620540 1.077417 0.063 Uiso 1 1 calc R U . . .
C23 C 0.32220(18) 0.63155(18) 1.0840(3) 0.0648(9) Uani 1 1 d . . . . .
H23A H 0.305391 0.592224 1.037605 0.097 Uiso 1 1 calc R U . . .
H23B H 0.280078 0.661716 1.043165 0.097 Uiso 1 1 calc R U . . .
H23C H 0.323158 0.630190 1.211168 0.097 Uiso 1 1 calc R U . . .
C24 C 0.8755(3) 0.4631(2) 0.5813(9) 0.0297(11) Uani 0.477(5) 1 d . . P A 1
H24 H 0.935236 0.472315 0.541067 0.036 Uiso 0.477(5) 1 calc R U P A 1
C24B C 0.8619(3) 0.4752(2) 0.4990(7) 0.0305(10) Uani 0.523(5) 1 d D . P A 2
H24B H 0.922960 0.486800 0.472956 0.037 Uiso 0.523(5) 1 calc R U P A 2
C25 C 0.8378(3) 0.4189(2) 0.4511(7) 0.0385(13) Uani 0.477(5) 1 d . . P A 1
H25A H 0.874996 0.382671 0.451165 0.046 Uiso 0.477(5) 1 calc R U P A 1
H25B H 0.779354 0.406572 0.488391 0.046 Uiso 0.477(5) 1 calc R U P A 1
C25B C 0.8213(5) 0.4481(3) 0.3340(8) 0.0381(15) Uani 0.523(5) 1 d D . P A 2
H25C H 0.822059 0.478256 0.239964 0.046 Uiso 0.523(5) 1 calc R U P A 2
H25D H 0.759821 0.437852 0.354705 0.046 Uiso 0.523(5) 1 calc R U P A 2
C26 C 0.8302(7) 0.4424(4) 0.2726(11) 0.061(3) Uani 0.477(5) 1 d . . P A 1
H26A H 0.819669 0.409159 0.191512 0.092 Uiso 0.477(5) 1 calc R U P A 1
H26B H 0.884222 0.462847 0.243755 0.092 Uiso 0.477(5) 1 calc R U P A 1
H26C H 0.781574 0.470693 0.263975 0.092 Uiso 0.477(5) 1 calc R U P A 1
C26B C 0.8689(3) 0.39193(19) 0.2756(6) 0.0417(12) Uani 0.523(5) 1 d D . P A 2
H26D H 0.846720 0.379997 0.160220 0.063 Uiso 0.523(5) 1 calc R U P A 2
H26E H 0.859288 0.359421 0.358276 0.063 Uiso 0.523(5) 1 calc R U P A 2
H26F H 0.931359 0.400326 0.270698 0.063 Uiso 0.523(5) 1 calc R U P A 2
C27 C 0.8882(4) 0.4383(3) 0.7647(11) 0.0372(13) Uani 0.477(5) 1 d . . P A 1
H27A H 0.830452 0.432657 0.815774 0.045 Uiso 0.477(5) 1 calc R U P A 1
H27B H 0.916314 0.398533 0.758122 0.045 Uiso 0.477(5) 1 calc R U P A 1
C27B C 0.8660(3) 0.4339(3) 0.6547(8) 0.0393(12) Uani 0.523(5) 1 d . . P A 2
H27C H 0.806366 0.420442 0.680185 0.047 Uiso 0.523(5) 1 calc R U P A 2
H27D H 0.900461 0.397975 0.625629 0.047 Uiso 0.523(5) 1 calc R U P A 2
C28 C 0.9424(5) 0.4778(3) 0.8830(9) 0.0550(16) Uani 0.477(5) 1 d . . P A 1
H28A H 1.000314 0.482787 0.835244 0.082 Uiso 0.477(5) 1 calc R U P A 1
H28B H 0.947797 0.459289 0.998091 0.082 Uiso 0.477(5) 1 calc R U P A 1
H28C H 0.914370 0.517026 0.892714 0.082 Uiso 0.477(5) 1 calc R U P A 1
C28B C 0.9059(6) 0.4628(4) 0.8150(9) 0.064(2) Uani 0.523(5) 1 d . . P A 2
H28D H 0.964054 0.477686 0.789514 0.096 Uiso 0.523(5) 1 calc R U P A 2
H28E H 0.910230 0.433174 0.908757 0.096 Uiso 0.523(5) 1 calc R U P A 2
H28F H 0.869219 0.496208 0.850824 0.096 Uiso 0.523(5) 1 calc R U P A 2


_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 C1 1.853(2) . ?
Br2 C10 1.906(3) . ?
Br3 C10 1.867(3) . ?
S1 C1 1.737(2) . ?
S1 C4 1.721(2) . ?
S2 C5 1.724(2) . ?
S2 C10 1.719(3) . ?
O1 C17 1.205(3) . ?
O2 C15 1.199(3) . ?
O3 C16 1.197(3) . ?
O4 C18 1.195(3) . ?
N1 C17 1.387(3) . ?
N1 C18 1.391(3) . ?
N1 C19 1.477(3) . ?
N2 C15 1.381(3) . ?
N2 C16 1.391(3) . ?
N2 C24 1.644(6) . ?
N2 C24B 1.387(5) . ?
C1 C2 1.359(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.445(3) . ?
C3 C4 1.396(3) . ?
C3 C8 1.450(3) . ?
C4 C5 1.406(3) . ?
C5 C6 1.390(3) . ?
C6 C7 1.449(3) . ?
C6 C9 1.453(3) . ?
C7 C8 1.465(3) . ?
C7 C14 1.424(3) . ?
C8 C11 1.425(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.344(3) . ?
C11 C12 1.377(3) . ?
C11 C17 1.527(3) . ?
C12 C13 1.387(3) . ?
C12 C18 1.500(3) . ?
C13 C14 1.382(3) . ?
C13 C16 1.493(3) . ?
C14 C15 1.522(3) . ?
C19 H19 1.0000 . ?
C19 C20 1.509(3) . ?
C19 C22 1.500(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.486(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.514(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.511(7) . ?
C24 C27 1.525(9) . ?
C24B H24B 1.0000 . ?
C24B C25B 1.526(7) . ?
C24B C27B 1.513(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.473(10) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C25B C26B 1.526(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.502(9) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C27B C28B 1.508(9) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 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
C4 S1 C1 90.63(10) . . ?
C10 S2 C5 89.87(11) . . ?
C17 N1 C18 112.55(17) . . ?
C17 N1 C19 125.72(18) . . ?
C18 N1 C19 121.73(18) . . ?
C15 N2 C16 112.6(2) . . ?
C15 N2 C24 123.1(3) . . ?
C15 N2 C24B 119.6(3) . . ?
C16 N2 C24 121.6(3) . . ?
C24B N2 C16 126.8(3) . . ?
S1 C1 Br1 120.68(13) . . ?
C2 C1 Br1 126.69(17) . . ?
C2 C1 S1 112.62(17) . . ?
C1 C2 H2 123.3 . . ?
C1 C2 C3 113.32(19) . . ?
C3 C2 H2 123.3 . . ?
C2 C3 C8 130.44(18) . . ?
C4 C3 C2 109.90(19) . . ?
C4 C3 C8 119.64(18) . . ?
C3 C4 S1 113.52(16) . . ?
C3 C4 C5 121.4(2) . . ?
C5 C4 S1 125.04(17) . . ?
C4 C5 S2 124.90(18) . . ?
C6 C5 S2 113.55(16) . . ?
C6 C5 C4 121.53(19) . . ?
C5 C6 C7 119.81(19) . . ?
C5 C6 C9 110.03(19) . . ?
C7 C6 C9 130.2(2) . . ?
C6 C7 C8 118.78(19) . . ?
C14 C7 C6 123.90(19) . . ?
C14 C7 C8 117.32(18) . . ?
C3 C8 C7 118.79(18) . . ?
C11 C8 C3 123.80(18) . . ?
C11 C8 C7 117.37(19) . . ?
C6 C9 H9 124.0 . . ?
C10 C9 C6 111.9(2) . . ?
C10 C9 H9 124.0 . . ?
S2 C10 Br2 127.44(16) . . ?
S2 C10 Br3 112.82(17) . . ?
C9 C10 Br2 117.9(2) . . ?
C9 C10 Br3 132.5(2) . . ?
C9 C10 S2 114.63(18) . . ?
C8 C11 C17 132.37(19) . . ?
C12 C11 C8 122.25(19) . . ?
C12 C11 C17 105.34(17) . . ?
C11 C12 C13 120.28(19) . . ?
C11 C12 C18 110.28(18) . . ?
C13 C12 C18 129.4(2) . . ?
C12 C13 C16 129.3(2) . . ?
C14 C13 C12 120.1(2) . . ?
C14 C13 C16 110.48(19) . . ?
C7 C14 C15 132.45(19) . . ?
C13 C14 C7 122.29(18) . . ?
C13 C14 C15 105.24(19) . . ?
O2 C15 N2 122.3(2) . . ?
O2 C15 C14 130.8(2) . . ?
N2 C15 C14 106.85(18) . . ?
O3 C16 N2 125.2(2) . . ?
O3 C16 C13 129.9(2) . . ?
N2 C16 C13 104.8(2) . . ?
O1 C17 N1 123.42(19) . . ?
O1 C17 C11 130.1(2) . . ?
N1 C17 C11 106.33(18) . . ?
O4 C18 N1 125.37(19) . . ?
O4 C18 C12 129.9(2) . . ?
N1 C18 C12 104.73(18) . . ?
N1 C19 H19 105.3 . . ?
N1 C19 C20 111.03(18) . . ?
N1 C19 C22 111.92(18) . . ?
C20 C19 H19 105.3 . . ?
C22 C19 H19 105.3 . . ?
C22 C19 C20 117.0(2) . . ?
C19 C20 H20A 108.4 . . ?
C19 C20 H20B 108.4 . . ?
H20A C20 H20B 107.5 . . ?
C21 C20 C19 115.3(2) . . ?
C21 C20 H20A 108.4 . . ?
C21 C20 H20B 108.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.1 . . ?
C19 C22 H22B 109.1 . . ?
C19 C22 C23 112.7(2) . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 H24 105.5 . . ?
C25 C24 N2 107.7(4) . . ?
C25 C24 H24 105.5 . . ?
C25 C24 C27 114.6(5) . . ?
C27 C24 N2 117.1(4) . . ?
C27 C24 H24 105.5 . . ?
N2 C24B H24B 107.4 . . ?
N2 C24B C25B 115.0(4) . . ?
N2 C24B C27B 103.9(4) . . ?
C25B C24B H24B 107.4 . . ?
C27B C24B H24B 107.4 . . ?
C27B C24B C25B 115.2(5) . . ?
C24 C25 H25A 108.8 . . ?
C24 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 C24 113.9(5) . . ?
C26 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
C24B C25B H25C 109.1 . . ?
C24B C25B H25D 109.1 . . ?
C24B C25B C26B 112.5(5) . . ?
H25C C25B H25D 107.8 . . ?
C26B C25B H25C 109.1 . . ?
C26B C25B H25D 109.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C24 C27 H27A 108.8 . . ?
C24 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C28 C27 C24 113.8(5) . . ?
C28 C27 H27A 108.8 . . ?
C28 C27 H27B 108.8 . . ?
C24B C27B H27C 108.9 . . ?
C24B C27B H27D 108.9 . . ?
H27C C27B H27D 107.7 . . ?
C28B C27B C24B 113.3(5) . . ?
C28B C27B H27C 108.9 . . ?
C28B C27B H27D 108.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 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
Br1 C1 C2 C3 -178.22(15) . . . . ?
S1 C1 C2 C3 0.1(2) . . . . ?
S1 C4 C5 S2 1.0(3) . . . . ?
S1 C4 C5 C6 -177.15(16) . . . . ?
S2 C5 C6 C7 179.76(15) . . . . ?
S2 C5 C6 C9 -0.9(2) . . . . ?
N1 C19 C20 C21 54.9(3) . . . . ?
N1 C19 C22 C23 -170.2(3) . . . . ?
N2 C24 C25 C26 51.0(7) . . . . ?
N2 C24 C27 C28 -64.7(6) . . . . ?
N2 C24B C25B C26B -179.1(5) . . . . ?
N2 C24B C27B C28B -52.8(5) . . . . ?
C1 S1 C4 C3 -0.70(16) . . . . ?
C1 S1 C4 C5 177.37(18) . . . . ?
C1 C2 C3 C4 -0.6(2) . . . . ?
C1 C2 C3 C8 -179.1(2) . . . . ?
C2 C3 C4 S1 0.9(2) . . . . ?
C2 C3 C4 C5 -177.29(18) . . . . ?
C2 C3 C8 C7 176.05(19) . . . . ?
C2 C3 C8 C11 -1.7(3) . . . . ?
C3 C4 C5 S2 178.89(15) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
C3 C8 C11 C12 172.85(18) . . . . ?
C3 C8 C11 C17 -9.6(3) . . . . ?
C4 S1 C1 Br1 178.76(13) . . . . ?
C4 S1 C1 C2 0.35(17) . . . . ?
C4 C3 C8 C7 -2.3(3) . . . . ?
C4 C3 C8 C11 179.94(18) . . . . ?
C4 C5 C6 C7 -1.9(3) . . . . ?
C4 C5 C6 C9 177.38(18) . . . . ?
C5 S2 C10 Br2 -177.41(17) . . . . ?
C5 S2 C10 Br3 -179.20(14) . . . . ?
C5 S2 C10 C9 0.01(19) . . . . ?
C5 C6 C7 C8 0.9(3) . . . . ?
C5 C6 C7 C14 -179.16(19) . . . . ?
C5 C6 C9 C10 0.9(3) . . . . ?
C6 C7 C8 C3 1.2(3) . . . . ?
C6 C7 C8 C11 179.07(17) . . . . ?
C6 C7 C14 C13 -174.96(19) . . . . ?
C6 C7 C14 C15 7.1(4) . . . . ?
C6 C9 C10 Br2 177.14(15) . . . . ?
C6 C9 C10 Br3 178.47(18) . . . . ?
C6 C9 C10 S2 -0.5(3) . . . . ?
C7 C6 C9 C10 -179.9(2) . . . . ?
C7 C8 C11 C12 -4.9(3) . . . . ?
C7 C8 C11 C17 172.66(19) . . . . ?
C7 C14 C15 O2 2.5(5) . . . . ?
C7 C14 C15 N2 -179.7(2) . . . . ?
C8 C3 C4 S1 179.55(14) . . . . ?
C8 C3 C4 C5 1.4(3) . . . . ?
C8 C7 C14 C13 5.0(3) . . . . ?
C8 C7 C14 C15 -173.0(2) . . . . ?
C8 C11 C12 C13 6.8(3) . . . . ?
C8 C11 C12 C18 -174.05(17) . . . . ?
C8 C11 C17 O1 -11.1(4) . . . . ?
C8 C11 C17 N1 173.2(2) . . . . ?
C9 C6 C7 C8 -178.24(19) . . . . ?
C9 C6 C7 C14 1.7(3) . . . . ?
C10 S2 C5 C4 -177.69(19) . . . . ?
C10 S2 C5 C6 0.56(17) . . . . ?
C11 C12 C13 C14 -2.5(3) . . . . ?
C11 C12 C13 C16 172.7(2) . . . . ?
C11 C12 C18 O4 175.1(2) . . . . ?
C11 C12 C18 N1 -4.0(2) . . . . ?
C12 C11 C17 O1 166.7(2) . . . . ?
C12 C11 C17 N1 -8.9(2) . . . . ?
C12 C13 C14 C7 -3.4(3) . . . . ?
C12 C13 C14 C15 175.05(19) . . . . ?
C12 C13 C16 O3 2.6(4) . . . . ?
C12 C13 C16 N2 -176.0(2) . . . . ?
C13 C12 C18 O4 -5.8(4) . . . . ?
C13 C12 C18 N1 175.1(2) . . . . ?
C13 C14 C15 O2 -175.7(3) . . . . ?
C13 C14 C15 N2 2.1(3) . . . . ?
C14 C7 C8 C3 -178.75(17) . . . . ?
C14 C7 C8 C11 -0.9(3) . . . . ?
C14 C13 C16 O3 178.2(3) . . . . ?
C14 C13 C16 N2 -0.4(3) . . . . ?
C15 N2 C16 O3 -176.9(3) . . . . ?
C15 N2 C16 C13 1.8(3) . . . . ?
C15 N2 C24 C25 -130.6(4) . . . . ?
C15 N2 C24 C27 98.7(5) . . . . ?
C15 N2 C24B C25B -107.8(5) . . . . ?
C15 N2 C24B C27B 125.3(4) . . . . ?
C16 N2 C15 O2 175.5(3) . . . . ?
C16 N2 C15 C14 -2.5(3) . . . . ?
C16 N2 C24 C25 69.5(5) . . . . ?
C16 N2 C24 C27 -61.2(5) . . . . ?
C16 N2 C24B C25B 59.2(6) . . . . ?
C16 N2 C24B C27B -67.6(5) . . . . ?
C16 C13 C14 C7 -179.46(19) . . . . ?
C16 C13 C14 C15 -1.0(2) . . . . ?
C17 N1 C18 O4 178.7(2) . . . . ?
C17 N1 C18 C12 -2.1(2) . . . . ?
C17 N1 C19 C20 59.9(3) . . . . ?
C17 N1 C19 C22 -72.8(3) . . . . ?
C17 C11 C12 C13 -171.38(18) . . . . ?
C17 C11 C12 C18 7.8(2) . . . . ?
C18 N1 C17 O1 -169.3(2) . . . . ?
C18 N1 C17 C11 6.8(2) . . . . ?
C18 N1 C19 C20 -121.5(2) . . . . ?
C18 N1 C19 C22 105.7(3) . . . . ?
C18 C12 C13 C14 178.4(2) . . . . ?
C18 C12 C13 C16 -6.3(4) . . . . ?
C19 N1 C17 O1 9.4(3) . . . . ?
C19 N1 C17 C11 -174.55(18) . . . . ?
C19 N1 C18 O4 0.0(3) . . . . ?
C19 N1 C18 C12 179.16(18) . . . . ?
C20 C19 C22 C23 60.1(4) . . . . ?
C22 C19 C20 C21 -175.0(2) . . . . ?
C24 N2 C15 O2 14.0(5) . . . . ?
C24 N2 C15 C14 -164.0(3) . . . . ?
C24 N2 C16 O3 -15.0(5) . . . . ?
C24 N2 C16 C13 163.7(3) . . . . ?
C24B N2 C15 O2 -15.7(5) . . . . ?
C24B N2 C15 C14 166.3(3) . . . . ?
C24B N2 C16 O3 15.3(5) . . . . ?
C24B N2 C16 C13 -166.0(4) . . . . ?
C25 C24 C27 C28 167.8(5) . . . . ?
C25B C24B C27B C28B -179.5(5) . . . . ?
C27 C24 C25 C26 -176.9(6) . . . . ?
C27B C24B C25B C26B -58.3(7) . . . . ?

_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 1.778
_oxdiff_exptl_absorpt_empirical_full_min 0.682

# start Validation Reply Form
_vrf_PLAT431_y5_2                
;
PROBLEM: Short Inter HL..A Contact  Br1      ..O4       .       3.02 Ang.  
RESPONSE: In the packing mode, it is found that the distance of the 
                       two atoms are short. The oxygen atom belongs to the 
                          C=0 group, not be hydroxyl group, thus no H-bond 
                           between the O4 atom and Br1 atom is observed. 
;
# end Validation Reply Form
