# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 2164513'
loop_
_audit_author_name
_audit_author_address
'Andrew White'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2022-04-05 deposited with the CCDC.	2022-05-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H Br N4 S3'
_chemical_formula_sum            'C10 H Br N4 S3'
_chemical_formula_weight         353.24

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

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                   9.9571(4)
_cell_length_b                   7.1731(2)
_cell_length_c                   16.5511(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.644(4)
_cell_angle_gamma                90
_cell_volume                     1143.74(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3156
_cell_measurement_theta_min      2.8730
_cell_measurement_theta_max      27.2510

_exptl_crystal_description       'platy needles'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.051
_exptl_crystal_F_000             688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.435
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.034
_exptl_absorpt_coefficient_mu    4.123
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.399
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_reflns_number            11567
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.544
_diffrn_reflns_theta_max         28.244
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2529
_reflns_number_gt                2066
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0357P)²+1.0287P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2529
_refine_ls_number_parameters     163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.0883
_refine_ls_wR_factor_gt          0.0815
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.80844(9) 0.35282(12) 0.50128(6) 0.0234(2) Uani 1 1 d . . . . .
N2 N 0.7617(3) 0.3410(4) 0.58739(18) 0.0228(6) Uani 1 1 d . . . . .
C3 C 0.6251(3) 0.2977(4) 0.5668(2) 0.0176(7) Uani 1 1 d . . . . .
C4 C 0.5392(4) 0.2712(4) 0.6226(2) 0.0203(7) Uani 1 1 d . . . . .
Br4 Br 0.61795(4) 0.29132(5) 0.73792(2) 0.02850(14) Uani 1 1 d . . . . .
C5 C 0.4040(3) 0.2268(4) 0.5924(2) 0.0196(7) Uani 1 1 d . . . . .
H5A H 0.345895 0.209498 0.629286 0.023 Uiso 1 1 calc R U . . .
C6 C 0.3495(3) 0.2061(4) 0.5046(2) 0.0189(7) Uani 1 1 d . . . . .
S7 S 0.17680(8) 0.13985(12) 0.46393(5) 0.0209(2) Uani 1 1 d . . . . .
C8 C 0.1874(3) 0.1237(4) 0.3614(2) 0.0185(7) Uani 1 1 d . . . . .
S9 S 0.34379(9) 0.19236(12) 0.34255(5) 0.0211(2) Uani 1 1 d . . . . .
C10 C 0.4268(3) 0.2288(4) 0.4474(2) 0.0192(7) Uani 1 1 d . . . . .
C11 C 0.5696(3) 0.2764(4) 0.4784(2) 0.0190(7) Uani 1 1 d . . . . .
N12 N 0.6632(3) 0.3030(4) 0.43396(18) 0.0222(6) Uani 1 1 d . . . . .
C13 C 0.0777(3) 0.0562(4) 0.3005(2) 0.0205(7) Uani 1 1 d . . . . .
C14 C -0.0433(3) -0.0014(5) 0.3256(2) 0.0228(7) Uani 1 1 d . . . . .
N15 N -0.1346(3) -0.0470(5) 0.3508(2) 0.0357(8) Uani 1 1 d . . . . .
C16 C 0.0835(3) 0.0262(5) 0.2169(2) 0.0237(8) Uani 1 1 d . . . . .
N17 N 0.0884(3) -0.0021(5) 0.1495(2) 0.0388(8) 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
S1 N2 1.610(3) . ?
S1 N12 1.627(3) . ?
N2 C3 1.352(4) . ?
C3 C4 1.421(5) . ?
C3 C11 1.437(5) . ?
C4 C5 1.350(5) . ?
C4 Br4 1.876(3) . ?
C5 C6 1.425(5) . ?
C6 C10 1.372(5) . ?
C6 S7 1.746(3) . ?
S7 C8 1.730(3) . ?
C8 C13 1.374(5) . ?
C8 S9 1.735(3) . ?
S9 C10 1.743(3) . ?
C10 C11 1.425(5) . ?
C11 N12 1.338(4) . ?
C13 C16 1.416(5) . ?
C13 C14 1.431(5) . ?
C14 N15 1.141(4) . ?
C16 N17 1.147(4) . ?

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
N2 S1 N12 100.88(15) . . ?
C3 N2 S1 106.7(2) . . ?
N2 C3 C4 126.9(3) . . ?
N2 C3 C11 112.6(3) . . ?
C4 C3 C11 120.5(3) . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 Br4 121.1(3) . . ?
C3 C4 Br4 119.0(2) . . ?
C4 C5 C6 119.3(3) . . ?
C10 C6 C5 123.7(3) . . ?
C10 C6 S7 115.9(3) . . ?
C5 C6 S7 120.4(3) . . ?
C8 S7 C6 95.60(16) . . ?
C13 C8 S7 120.6(3) . . ?
C13 C8 S9 123.4(3) . . ?
S7 C8 S9 115.96(19) . . ?
C8 S9 C10 94.85(16) . . ?
C6 C10 C11 117.6(3) . . ?
C6 C10 S9 117.5(3) . . ?
C11 C10 S9 125.0(3) . . ?
N12 C11 C10 127.3(3) . . ?
N12 C11 C3 113.7(3) . . ?
C10 C11 C3 118.9(3) . . ?
C11 N12 S1 106.1(2) . . ?
C8 C13 C16 123.3(3) . . ?
C8 C13 C14 117.4(3) . . ?
C16 C13 C14 119.1(3) . . ?
N15 C14 C13 175.6(4) . . ?
N17 C16 C13 178.5(4) . . ?

_refine_diff_density_max         1.001
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.115


####################################################################### 
# 
# 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_3b
_database_code_depnum_ccdc_archive 'CCDC 2164514'
loop_
_audit_author_name
_audit_author_address
'Andrew White'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2022-04-05 deposited with the CCDC.	2022-05-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 Br F N4 S3'
_chemical_formula_sum            'C10 Br F N4 S3'
_chemical_formula_weight         371.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.3202(6)
_cell_length_b                   15.6848(5)
_cell_length_c                   22.7909(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4761.6(3)
_cell_formula_units_Z            16
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2472
_cell_measurement_theta_min      2.6930
_cell_measurement_theta_max      27.9510

_exptl_crystal_description       blocks
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.071
_exptl_crystal_F_000             2880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.292
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.072
_exptl_absorpt_coefficient_mu    3.979
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.488
_exptl_absorpt_correction_T_max  0.736
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_reflns_number            10691
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.597
_diffrn_reflns_theta_max         28.445
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.803
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.803
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.803
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             4815
_reflns_number_gt                3200
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0389P)²+2.5986P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4815
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.0926
_refine_ls_wR_factor_gt          0.0805
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
S1A S 0.37682(8) 0.41307(6) 0.34275(4) 0.0249(2) Uani 1 1 d . . . . .
N2A N 0.3739(2) 0.49960(18) 0.38055(14) 0.0234(7) Uani 1 1 d . . . . .
C3A C 0.3723(3) 0.4757(2) 0.43708(18) 0.0197(8) Uani 1 1 d . . . . .
C4A C 0.3706(3) 0.5316(2) 0.48667(18) 0.0219(8) Uani 1 1 d . . . . .
Br4A Br 0.36741(3) 0.64995(2) 0.47548(2) 0.02772(12) Uani 1 1 d . . . . .
C5A C 0.3737(3) 0.4963(2) 0.53998(17) 0.0228(9) Uani 1 1 d . . . . .
F5A F 0.37562(16) 0.54472(13) 0.58922(10) 0.0309(6) Uani 1 1 d . . . . .
C6A C 0.3742(3) 0.4066(2) 0.54913(16) 0.0204(8) Uani 1 1 d . . . . .
S7A S 0.38001(7) 0.36108(6) 0.61878(4) 0.0251(2) Uani 1 1 d . . . . .
C8A C 0.3768(3) 0.2572(2) 0.59373(16) 0.0211(8) Uani 1 1 d . . . . .
S9A S 0.37563(7) 0.24317(6) 0.51827(4) 0.0224(2) Uani 1 1 d . . . . .
C10A C 0.3734(3) 0.3517(2) 0.50241(17) 0.0209(8) Uani 1 1 d . . . . .
C11A C 0.3731(3) 0.3854(2) 0.44498(17) 0.0209(8) Uani 1 1 d . . . . .
N12A N 0.3760(2) 0.34167(18) 0.39415(14) 0.0229(7) Uani 1 1 d . . . . .
C13A C 0.3749(3) 0.1887(2) 0.63161(16) 0.0236(9) Uani 1 1 d . . . . .
C14A C 0.3766(3) 0.2023(2) 0.69343(18) 0.0235(8) Uani 1 1 d . . . . .
N15A N 0.3791(3) 0.2148(2) 0.74286(15) 0.0307(8) Uani 1 1 d . . . . .
C16A C 0.3695(3) 0.1041(3) 0.61032(17) 0.0259(9) Uani 1 1 d . . . . .
N17A N 0.3650(3) 0.0348(2) 0.59255(17) 0.0388(10) Uani 1 1 d . . . . .
S1B S 0.61451(8) 0.08925(6) 0.50800(4) 0.0244(2) Uani 1 1 d . . . . .
N2B N 0.6177(2) 0.00293(18) 0.54625(13) 0.0232(7) Uani 1 1 d . . . . .
C3B C 0.6210(3) 0.0271(2) 0.60276(18) 0.0219(8) Uani 1 1 d . . . . .
C4B C 0.6227(3) -0.0291(2) 0.65219(18) 0.0240(9) Uani 1 1 d . . . . .
Br4B Br 0.62410(3) -0.14715(2) 0.64103(2) 0.03084(13) Uani 1 1 d . . . . .
C5B C 0.6232(3) 0.0067(2) 0.70594(17) 0.0228(9) Uani 1 1 d . . . . .
F5B F 0.62348(16) -0.04112(14) 0.75473(10) 0.0336(6) Uani 1 1 d . . . . .
C6B C 0.6239(3) 0.0960(2) 0.71464(16) 0.0217(8) Uani 1 1 d . . . . .
S7B S 0.62604(7) 0.14179(6) 0.78413(4) 0.0259(2) Uani 1 1 d . . . . .
C8B C 0.6270(3) 0.2462(2) 0.75881(16) 0.0228(8) Uani 1 1 d . . . . .
S9B S 0.62726(7) 0.26001(6) 0.68362(4) 0.0227(2) Uani 1 1 d . . . . .
C10B C 0.6235(3) 0.1515(2) 0.66802(17) 0.0206(8) Uani 1 1 d . . . . .
C11B C 0.6214(3) 0.1170(2) 0.61027(17) 0.0204(8) Uani 1 1 d . . . . .
N12B N 0.6177(2) 0.16034(17) 0.55938(13) 0.0209(7) Uani 1 1 d . . . . .
C13B C 0.6285(3) 0.3130(3) 0.79712(16) 0.0255(9) Uani 1 1 d . . . . .
C14B C 0.6297(3) 0.2979(2) 0.85929(18) 0.0275(9) Uani 1 1 d . . . . .
N15B N 0.6318(3) 0.2830(2) 0.90807(15) 0.0364(9) Uani 1 1 d . . . . .
C16B C 0.6281(3) 0.3991(3) 0.77731(18) 0.0332(10) Uani 1 1 d . . . . .
N17B N 0.6278(3) 0.4681(3) 0.76105(18) 0.0527(12) 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
S1A N2A 1.608(3) . ?
S1A N12A 1.621(3) . ?
N2A C3A 1.342(5) . ?
C3A C11A 1.428(5) . ?
C3A C4A 1.430(5) . ?
C4A C5A 1.336(5) . ?
C4A Br4A 1.874(4) . ?
C5A F5A 1.355(4) . ?
C5A C6A 1.422(5) . ?
C6A C10A 1.370(5) . ?
C6A S7A 1.742(4) . ?
S7A C8A 1.727(4) . ?
C8A C13A 1.378(5) . ?
C8A S9A 1.734(4) . ?
S9A C10A 1.740(3) . ?
C10A C11A 1.412(5) . ?
C11A N12A 1.347(5) . ?
C13A C16A 1.416(6) . ?
C13A C14A 1.425(5) . ?
C14A N15A 1.144(5) . ?
C16A N17A 1.161(5) . ?
S1B N2B 1.611(3) . ?
S1B N12B 1.618(3) . ?
N2B C3B 1.343(5) . ?
C3B C11B 1.421(5) . ?
C3B C4B 1.430(5) . ?
C4B C5B 1.348(6) . ?
C4B Br4B 1.869(4) . ?
C5B F5B 1.341(4) . ?
C5B C6B 1.414(5) . ?
C6B C10B 1.373(5) . ?
C6B S7B 1.739(4) . ?
S7B C8B 1.736(4) . ?
C8B C13B 1.364(5) . ?
C8B S9B 1.727(4) . ?
S9B C10B 1.740(4) . ?
C10B C11B 1.423(5) . ?
C11B N12B 1.345(5) . ?
C13B C16B 1.424(6) . ?
C13B C14B 1.437(5) . ?
C14B N15B 1.137(5) . ?
C16B N17B 1.144(6) . ?

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
N2A S1A N12A 101.30(16) . . ?
C3A N2A S1A 106.2(2) . . ?
N2A C3A C11A 113.4(3) . . ?
N2A C3A C4A 126.0(3) . . ?
C11A C3A C4A 120.5(4) . . ?
C5A C4A C3A 117.7(3) . . ?
C5A C4A Br4A 122.3(3) . . ?
C3A C4A Br4A 120.0(3) . . ?
C4A C5A F5A 121.5(3) . . ?
C4A C5A C6A 122.9(4) . . ?
F5A C5A C6A 115.6(3) . . ?
C10A C6A C5A 120.5(4) . . ?
C10A C6A S7A 116.8(3) . . ?
C5A C6A S7A 122.6(3) . . ?
C8A S7A C6A 94.84(17) . . ?
C13A C8A S7A 121.9(3) . . ?
C13A C8A S9A 121.5(3) . . ?
S7A C8A S9A 116.6(2) . . ?
C8A S9A C10A 94.71(18) . . ?
C6A C10A C11A 119.0(3) . . ?
C6A C10A S9A 117.0(3) . . ?
C11A C10A S9A 124.0(3) . . ?
N12A C11A C10A 127.4(3) . . ?
N12A C11A C3A 113.4(3) . . ?
C10A C11A C3A 119.2(3) . . ?
C11A N12A S1A 105.7(2) . . ?
C8A C13A C16A 121.1(3) . . ?
C8A C13A C14A 120.2(3) . . ?
C16A C13A C14A 118.7(3) . . ?
N15A C14A C13A 178.6(4) . . ?
N17A C16A C13A 179.6(4) . . ?
N2B S1B N12B 100.77(16) . . ?
C3B N2B S1B 106.4(2) . . ?
N2B C3B C11B 113.3(3) . . ?
N2B C3B C4B 125.6(3) . . ?
C11B C3B C4B 121.1(4) . . ?
C5B C4B C3B 117.3(3) . . ?
C5B C4B Br4B 122.5(3) . . ?
C3B C4B Br4B 120.2(3) . . ?
F5B C5B C4B 121.3(3) . . ?
F5B C5B C6B 116.0(3) . . ?
C4B C5B C6B 122.7(3) . . ?
C10B C6B C5B 121.3(3) . . ?
C10B C6B S7B 116.3(3) . . ?
C5B C6B S7B 122.4(3) . . ?
C8B S7B C6B 94.99(18) . . ?
C13B C8B S9B 122.6(3) . . ?
C13B C8B S7B 120.8(3) . . ?
S9B C8B S7B 116.6(2) . . ?
C8B S9B C10B 94.59(18) . . ?
C6B C10B C11B 118.3(3) . . ?
C6B C10B S9B 117.5(3) . . ?
C11B C10B S9B 124.2(3) . . ?
N12B C11B C3B 113.5(3) . . ?
N12B C11B C10B 127.3(3) . . ?
C3B C11B C10B 119.3(3) . . ?
C11B N12B S1B 106.1(2) . . ?
C8B C13B C16B 121.7(4) . . ?
C8B C13B C14B 120.3(4) . . ?
C16B C13B C14B 118.0(3) . . ?
N15B C14B C13B 177.5(4) . . ?
N17B C16B C13B 179.6(5) . . ?

_refine_diff_density_max         0.990
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.089



#===END



