# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_1-sn-sb-br
_audit_block_doi                 10.5517/ccdc.csd.cc2qsrhs
_database_code_depnum_ccdc_archive 'CCDC 2526236'
loop_
_audit_author_name
_audit_author_address
'Pengpeng Gong'
;Yunnan Normal University
China
;
_audit_update_record             
;
2026-04-14 deposited with the CCDC.	2026-06-08 downloaded from the CCDC.
;
_audit_creation_date             2026-03-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br10 Sb2, 2(C5 H15 N S)'
_chemical_formula_sum            'C10 H30 Br10 N2 S2 Sb2'
_chemical_formula_weight         1285.08
_chemical_absolute_configuration ?
_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 0.0033 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'
Sb Sb -0.5866 1.5461 '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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   25.1840(6)
_cell_length_b                   8.0686(2)
_cell_length_c                   15.1437(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3077.19(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9758
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      30.0630
_cell_measurement_theta_min      2.0930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.881
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.774
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18690
_diffrn_reflns_point_group_measured_fraction_full 0.884
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.103
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  28.00   0.50    3.00    --   -5.60 -99.00 120.00   90
  2  ω     11.00  40.00   0.50    3.00    --    6.45 -99.00  60.00   58
  3  ω    -16.00  27.00   0.50    3.00    --   -5.60 -99.00  60.00   86
  4  ω    -14.00  12.00   0.50    3.00    --   -5.60 -66.00 -25.00   52
  5  ω    -39.00  -7.00   0.50    3.00    --   -5.60 -87.00-132.00   64
  6  ω    -18.00   7.00   0.50    3.00    --   -5.60 -99.00-180.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0684712000
_diffrn_orient_matrix_UB_12      0.0071081000
_diffrn_orient_matrix_UB_13      -0.0268810000
_diffrn_orient_matrix_UB_21      0.0078668000
_diffrn_orient_matrix_UB_22      -0.0242483000
_diffrn_orient_matrix_UB_23      -0.0234440000
_diffrn_orient_matrix_UB_31      -0.0545398000
_diffrn_orient_matrix_UB_32      -0.0124463000
_diffrn_orient_matrix_UB_33      0.0303653000
_diffrn_oxdiff_digest_frames     
;
014dc65987be10de20bb9c94cb2a5b2d5e0040057d1
;
_diffrn_oxdiff_digest_hkl        
;
011275007a1ec4e9351d1339ace0701af0c5aa
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.635
_reflns_Friedel_fraction_full    0.758
_reflns_Friedel_fraction_max     0.686
_reflns_number_gt                5336
_reflns_number_total             5697
_reflns_odcompleteness_completeness 99.89
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.101a 64-bit (release 13-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.141
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.497(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         5697
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0241
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0203P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0448
_refine_ls_wR_factor_ref         0.0456
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.503(9)
 0.497(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C2(H2A,H2B), C1(H1D,H1E), C8(H8A,H8B), C3(H3A,H3B)
3.b Idealised Me refined as rotating group:
 N2(H2C,H2D,H2E), N1(H1A,H1B,H1C), C4(H4A,H4B,H4C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.55704(2) 0.48851(6) 0.04872(3) 0.00885(10) Uani 1 1 d . . . . .
Sb2 Sb 0.68368(2) 0.98706(6) 0.24835(3) 0.00927(10) Uani 1 1 d . . . . .
Br3 Br 0.51068(3) 0.76340(9) -0.01947(5) 0.01384(15) Uani 1 1 d . . . . .
Br6 Br 0.61760(2) 0.70794(8) 0.17060(5) 0.01302(15) Uani 1 1 d . . . . .
Br4 Br 0.47907(3) 0.47147(9) 0.18036(5) 0.01405(15) Uani 1 1 d . . . . .
Br2 Br 0.63690(3) 0.51382(9) -0.08001(5) 0.01465(16) Uani 1 1 d . . . . .
Br9 Br 0.74137(3) 0.77517(9) 0.33520(5) 0.01435(16) Uani 1 1 d . . . . .
Br7 Br 0.75690(3) 0.96949(9) 0.09943(5) 0.01599(16) Uani 1 1 d . . . . .
Br10 Br 0.73637(3) 1.24243(9) 0.31378(5) 0.01463(16) Uani 1 1 d . . . . .
Br5 Br 0.60908(3) 0.20933(9) 0.13519(5) 0.01527(16) Uani 1 1 d . . . . .
Br8 Br 0.61061(3) 1.00770(9) 0.37718(6) 0.01662(17) Uani 1 1 d . . . . .
Br1 Br 0.50318(3) 0.28466(9) -0.05503(5) 0.01486(15) Uani 1 1 d . . . . .
S1 S 0.70294(7) 0.4186(2) 0.60669(13) 0.0147(4) Uani 1 1 d . . . . .
S2 S 0.57069(7) 0.1157(2) 0.66735(14) 0.0162(4) Uani 1 1 d . . . . .
N2 N 0.6448(2) -0.0847(7) 0.9793(4) 0.0164(13) Uani 1 1 d . . . . .
H2C H 0.646427 -0.187091 0.954256 0.020 Uiso 1 1 calc GR . . . .
H2D H 0.614103 -0.074738 1.010434 0.020 Uiso 1 1 calc GR . . . .
H2E H 0.672994 -0.070728 1.016170 0.020 Uiso 1 1 calc GR . . . .
N1 N 0.5744(2) 0.4249(8) 0.3369(4) 0.0172(14) Uani 1 1 d . . . . .
H1A H 0.569451 0.463121 0.281007 0.021 Uiso 1 1 calc GR . . . .
H1B H 0.544877 0.445303 0.369713 0.021 Uiso 1 1 calc GR . . . .
H1C H 0.580675 0.313848 0.335369 0.021 Uiso 1 1 calc GR . . . .
C6 C 0.6464(3) 0.0435(9) 0.9090(5) 0.0154(16) Uani 1 1 d . . . . .
H6A H 0.683153 0.054201 0.886466 0.018 Uiso 1 1 calc R . . . .
H6B H 0.635724 0.151821 0.934075 0.018 Uiso 1 1 calc R . . . .
C7 C 0.6091(3) -0.0017(9) 0.8325(5) 0.0171(17) Uani 1 1 d . . . . .
H7A H 0.619943 -0.108700 0.806090 0.021 Uiso 1 1 calc R . . . .
H7B H 0.572217 -0.012751 0.854379 0.021 Uiso 1 1 calc R . . . .
C4 C 0.6711(3) 0.5553(9) 0.6827(6) 0.0195(17) Uani 1 1 d . . . . .
H4A H 0.680413 0.523378 0.743152 0.029 Uiso 1 1 calc GR . . . .
H4B H 0.632553 0.548413 0.674926 0.029 Uiso 1 1 calc GR . . . .
H4C H 0.682929 0.669148 0.671612 0.029 Uiso 1 1 calc GR . . . .
C2 C 0.6312(3) 0.4439(9) 0.4702(5) 0.0158(16) Uani 1 1 d . . . . .
H2A H 0.602997 0.482100 0.510984 0.019 Uiso 1 1 calc R . . . .
H2B H 0.630981 0.321225 0.469460 0.019 Uiso 1 1 calc R . . . .
C9 C 0.5903(3) -0.0762(9) 0.6197(5) 0.0211(18) Uani 1 1 d . . . . .
H9A H 0.584545 -0.165687 0.662369 0.032 Uiso 1 1 calc GR . . . .
H9B H 0.627949 -0.071322 0.603806 0.032 Uiso 1 1 calc GR . . . .
H9C H 0.569057 -0.097238 0.566587 0.032 Uiso 1 1 calc GR . . . .
C1 C 0.6209(3) 0.5108(9) 0.3774(5) 0.0148(16) Uani 1 1 d . . . . .
H1D H 0.613824 0.631404 0.380410 0.018 Uiso 1 1 calc R . . . .
H1E H 0.652715 0.493391 0.340208 0.018 Uiso 1 1 calc R . . . .
C10 C 0.5066(3) 0.0613(10) 0.7109(6) 0.0242(19) Uani 1 1 d . . . . .
H10A H 0.481461 0.046544 0.662167 0.036 Uiso 1 1 calc GR . . . .
H10B H 0.494022 0.149881 0.749916 0.036 Uiso 1 1 calc GR . . . .
H10C H 0.509425 -0.042268 0.744421 0.036 Uiso 1 1 calc GR . . . .
C5 C 0.7702(3) 0.4865(10) 0.6141(6) 0.0239(19) Uani 1 1 d . . . . .
H5A H 0.771729 0.606881 0.605758 0.036 Uiso 1 1 calc GR . . . .
H5B H 0.791364 0.431867 0.568260 0.036 Uiso 1 1 calc GR . . . .
H5C H 0.784488 0.458155 0.672378 0.036 Uiso 1 1 calc GR . . . .
C8 C 0.6121(3) 0.1345(9) 0.7640(5) 0.0166(16) Uani 1 1 d . . . . .
H8A H 0.649472 0.142713 0.744031 0.020 Uiso 1 1 calc R . . . .
H8B H 0.603219 0.240405 0.793486 0.020 Uiso 1 1 calc R . . . .
C3 C 0.6850(3) 0.5067(9) 0.5015(5) 0.0194(17) Uani 1 1 d . . . . .
H3A H 0.683946 0.628984 0.506668 0.023 Uiso 1 1 calc R . . . .
H3B H 0.712439 0.477676 0.457270 0.023 Uiso 1 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
Sb1 Br3 2.7109(8) . ?
Sb1 Br6 2.9778(9) . ?
Sb1 Br4 2.8015(9) . ?
Sb1 Br2 2.8084(9) . ?
Sb1 Br5 2.9166(9) . ?
Sb1 Br1 2.6484(9) . ?
Sb2 Br6 3.0378(8) . ?
Sb2 Br9 2.6006(8) . ?
Sb2 Br7 2.9165(9) . ?
Sb2 Br10 2.6435(8) . ?
Sb2 Br8 2.6872(9) . ?
S1 C4 1.784(7) . ?
S1 C5 1.784(7) . ?
S1 C3 1.801(8) . ?
S2 C9 1.778(8) . ?
S2 C10 1.798(8) . ?
S2 C8 1.804(7) . ?
N2 C6 1.484(9) . ?
N1 C1 1.491(9) . ?
C6 C7 1.536(11) . ?
C7 C8 1.512(10) . ?
C2 C1 1.528(10) . ?
C2 C3 1.523(10) . ?

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
Br3 Sb1 Br6 88.29(2) . . ?
Br3 Sb1 Br4 90.54(3) . . ?
Br3 Sb1 Br2 89.11(3) . . ?
Br3 Sb1 Br5 175.18(3) . . ?
Br4 Sb1 Br6 86.97(2) . . ?
Br4 Sb1 Br2 178.10(3) . . ?
Br4 Sb1 Br5 87.57(3) . . ?
Br2 Sb1 Br6 91.16(2) . . ?
Br2 Sb1 Br5 92.64(2) . . ?
Br5 Sb1 Br6 87.18(3) . . ?
Br1 Sb1 Br3 93.53(3) . . ?
Br1 Sb1 Br6 177.85(3) . . ?
Br1 Sb1 Br4 91.87(3) . . ?
Br1 Sb1 Br2 90.01(3) . . ?
Br1 Sb1 Br5 90.97(3) . . ?
Br9 Sb2 Br6 90.84(2) . . ?
Br9 Sb2 Br7 90.34(3) . . ?
Br9 Sb2 Br10 92.43(3) . . ?
Br9 Sb2 Br8 93.22(3) . . ?
Br7 Sb2 Br6 90.61(2) . . ?
Br10 Sb2 Br6 176.50(3) . . ?
Br10 Sb2 Br7 90.60(3) . . ?
Br10 Sb2 Br8 91.34(3) . . ?
Br8 Sb2 Br6 87.25(2) . . ?
Br8 Sb2 Br7 175.88(3) . . ?
Sb1 Br6 Sb2 164.07(3) . . ?
C4 S1 C5 101.3(4) . . ?
C4 S1 C3 102.3(4) . . ?
C5 S1 C3 99.9(4) . . ?
C9 S2 C10 100.7(4) . . ?
C9 S2 C8 104.0(4) . . ?
C10 S2 C8 104.0(4) . . ?
N2 C6 C7 111.0(6) . . ?
C8 C7 C6 108.3(6) . . ?
C3 C2 C1 108.7(6) . . ?
N1 C1 C2 110.3(6) . . ?
C7 C8 S2 117.8(5) . . ?
C2 C3 S1 111.5(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.380
_oxdiff_exptl_absorpt_empirical_full_min 0.808
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.503(9)
2 0.497(9)

####################################################################### 
# 
# 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_new
_audit_block_doi                 10.5517/ccdc.csd.cc2qsrgr
_database_code_depnum_ccdc_archive 'CCDC 2526235'
_audit_update_record             
;
2026-04-14 deposited with the CCDC.	2026-06-08 downloaded from the CCDC.
;
_audit_creation_date             2025-09-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br10 Sb2, 2(C5 H15 N S)'
_chemical_formula_sum            'C10 H30 Br10 N2 S2 Sb2'
_chemical_formula_weight         1285.08
_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 0.0033 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'
Sb Sb -0.5866 1.5461 '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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P c m n'
_space_group_name_Hall           '-P 2n 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   12.7383(6)
_cell_length_b                   8.1702(4)
_cell_length_c                   15.2713(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1589.35(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13514
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      30.0100
_cell_measurement_theta_min      2.0570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.405
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.685
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34614
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.116
_diffrn_reflns_theta_min         2.082
_diffrn_ambient_temperature      303.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1404
_reflns_number_total             2304
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         2304
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0442
_refine_ls_restrained_S_all      1.116
_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)+(0.0394P)²+3.3460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.1052
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S1-C5 = S1-C4 = S1-C3
 1.78 with sigma of 0.02
 C1-N1
 1.48 with sigma of 0.02
 C2-C3 = C2-C1
 1.5 with sigma of 0.02
 C3-C4 = C4-C5 = C3-C5
 2.78 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
S1 \\sim N1 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: S1(0.5) N1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) C1(0.5) H1D(0.5)
 H1E(0.5) C2(0.5) H2A(0.5) H2B(0.5) C3(0.5) H3A(0.5) H3B(0.5) C4(0.5) H4A(0.5)
 H4B(0.5) H4C(0.5) C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1D,H1E), C2(H2A,H2B), C3(H3A,H3B)
5.b Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Sb1 Sb -0.62682(4) 0.750000 0.60132(3) 0.04436(18) Uani 1 2 d S T P . .
Br1 Br -0.500000 0.500000 0.500000 0.0830(4) Uani 1 2 d S T P . .
Br2 Br -0.78082(8) 0.750000 0.46444(7) 0.0753(3) Uani 1 2 d S T P . .
Br3 Br -0.73311(6) 0.98450(9) 0.68187(6) 0.0806(3) Uani 1 1 d . . . . .
Br4 Br -0.47609(9) 0.750000 0.72820(7) 0.0783(3) Uani 1 2 d S T P . .
S1 S -0.3684(4) 0.8199(5) 0.0415(3) 0.0983(14) Uani 0.5 1 d D U . A -1
N1 N -0.5882(11) 0.6895(16) 0.3183(8) 0.105(5) Uani 0.5 1 d D U . A -1
H1A H -0.633274 0.645922 0.280344 0.126 Uiso 0.5 1 calc GR . . A -1
H1B H -0.622881 0.752381 0.356094 0.126 Uiso 0.5 1 calc GR . . A -1
H1C H -0.555357 0.609971 0.347151 0.126 Uiso 0.5 1 calc GR . . A -1
C1 C -0.5140(12) 0.785(2) 0.2727(8) 0.083(5) Uani 0.5 1 d D U . A -1
H1D H -0.449640 0.791449 0.306586 0.100 Uiso 0.5 1 calc R . . A -1
H1E H -0.540873 0.895346 0.265491 0.100 Uiso 0.5 1 calc R . . A -1
C2 C -0.4907(11) 0.712(2) 0.1840(8) 0.083(5) Uani 0.5 1 d D U . A -1
H2A H -0.468846 0.599139 0.190474 0.100 Uiso 0.5 1 calc R . . A -1
H2B H -0.553206 0.714950 0.147832 0.100 Uiso 0.5 1 calc R . . A -1
C3 C -0.4075(13) 0.807(2) 0.1431(8) 0.126(6) Uani 0.5 1 d D U . A -1
H3A H -0.344787 0.776678 0.175326 0.151 Uiso 0.5 1 calc R . . A -1
H3B H -0.422411 0.919055 0.159794 0.151 Uiso 0.5 1 calc R . . A -1
C4 C -0.4310(12) 0.822(2) -0.0388(9) 0.109(6) Uani 0.5 1 d D U . A -1
H4A H -0.501417 0.788331 -0.025920 0.164 Uiso 0.5 1 calc GR . . A -1
H4B H -0.400595 0.749168 -0.080932 0.164 Uiso 0.5 1 calc GR . . A -1
H4C H -0.431973 0.931405 -0.062300 0.164 Uiso 0.5 1 calc GR . . A -1
C5 C -0.2340(9) 0.775(5) 0.0381(11) 0.125(7) Uani 0.5 1 d D U . A -1
H5A H -0.201514 0.809904 0.091676 0.187 Uiso 0.5 1 calc GR . . A -1
H5B H -0.202248 0.831190 -0.010343 0.187 Uiso 0.5 1 calc GR . . A -1
H5C H -0.224438 0.659120 0.031139 0.187 Uiso 0.5 1 calc GR . . 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
Sb1 Br1 3.0292(4) 4_456 ?
Sb1 Br1 3.0292(4) . ?
Sb1 Br2 2.8666(11) . ?
Sb1 Br3 2.6489(7) 8_575 ?
Sb1 Br3 2.6489(7) . ?
Sb1 Br4 2.7277(11) . ?
S1 C3 1.634(11) . ?
S1 C4 1.462(11) . ?
S1 C5 1.753(12) . ?
N1 C1 1.410(14) . ?
C1 C2 1.509(14) . ?
C2 C3 1.453(14) . ?

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
Br1 Sb1 Br1 84.798(13) . 4_456 ?
Br2 Sb1 Br1 89.57(2) . 4_456 ?
Br2 Sb1 Br1 89.57(2) . . ?
Br3 Sb1 Br1 175.93(2) 8_575 4_456 ?
Br3 Sb1 Br1 91.265(19) 8_575 . ?
Br3 Sb1 Br1 91.265(19) . 4_456 ?
Br3 Sb1 Br1 175.93(2) . . ?
Br3 Sb1 Br2 89.36(3) . . ?
Br3 Sb1 Br2 89.36(3) 8_575 . ?
Br3 Sb1 Br3 92.65(4) 8_575 . ?
Br3 Sb1 Br4 91.72(3) . . ?
Br3 Sb1 Br4 91.72(3) 8_575 . ?
Br4 Sb1 Br1 89.28(2) . 4_456 ?
Br4 Sb1 Br1 89.28(2) . . ?
Br4 Sb1 Br2 178.44(4) . . ?
Sb1 Br1 Sb1 180.0 . 5_466 ?
C3 S1 C5 108.2(8) . . ?
C4 S1 C3 129.2(9) . . ?
C4 S1 C5 120.7(9) . . ?
N1 C1 C2 110.9(13) . . ?
C3 C2 C1 108.6(12) . . ?
C2 C3 S1 131.7(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
