# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_x1
_database_code_depnum_ccdc_archive 'CCDC 2207241'
loop_
_audit_author_name
_audit_author_address
'Yangyang Dang'
;Qufu Normal University
China
;
_audit_update_record             
;
2022-09-14 deposited with the CCDC.	2022-11-16 downloaded from the CCDC.
;
_audit_creation_date             2022-09-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        C4H4Br4N2Sn
_chemical_formula_moiety         'Br4 Sn, C4 H14 N2'
_chemical_formula_sum            'C4 H14 Br4 N2 Sn'
_chemical_formula_weight         528.50
_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'
Sn Sn -0.6537 1.4246 '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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   15.7498(16)
_cell_length_b                   14.5119(15)
_cell_length_c                   6.1502(6)
_cell_angle_alpha                90
_cell_angle_beta                 111.880(3)
_cell_angle_gamma                90
_cell_volume                     1304.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3479
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      27.539
_cell_measurement_theta_min      2.808
_shelx_estimated_absorpt_T_max   0.332
_shelx_estimated_absorpt_T_min   0.225
_exptl_absorpt_coefficient_mu    14.168
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.4517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1157 before and 0.0546 after correction.
The Ratio of minimum to maximum transmission is 0.6056.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.691
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            10403
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.595
_diffrn_reflns_theta_min         2.787
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1368
_reflns_number_total             1898
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         2.326
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       0.0064(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   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         1898
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.030
_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)+(0.0522P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0970
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C2(H2A,H2B)
2.b Idealised Me refined as rotating group:
 C0AA(H0AA,H0AB,H0AC)
;
_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
Sn1 Sn 0.11256(3) 0.500000 0.37030(8) 0.03316(18) Uani 1 2 d S T P . .
Br2 Br 0.10231(4) 0.29509(4) 0.35233(9) 0.04504(19) Uani 1 1 d . . . . .
Br3 Br 0.11644(6) 0.500000 -0.06808(13) 0.0463(2) Uani 1 2 d S T P . .
Br4 Br 0.30010(5) 0.500000 0.56113(14) 0.0517(3) Uani 1 2 d S T P . .
N1 N 0.1267(3) 0.2145(3) 0.8747(7) 0.0457(12) Uani 1 1 d . . . . .
H1A H 0.108254 0.246194 0.972834 0.055 Uiso 1 1 calc R U . . .
H1B H 0.111096 0.246113 0.741448 0.055 Uiso 1 1 calc R U . . .
C2 C 0.2288(4) 0.2037(4) 0.9791(11) 0.0529(15) Uani 1 1 d . . . . .
H2A H 0.246474 0.170045 1.125577 0.063 Uiso 1 1 calc R U . . .
H2B H 0.249511 0.169318 0.872859 0.063 Uiso 1 1 calc R U . . .
C0AA C 0.0810(4) 0.1240(5) 0.8280(11) 0.0568(17) Uani 1 1 d . . . . .
H0AA H 0.094270 0.093271 0.706177 0.085 Uiso 1 1 calc R U . . .
H0AB H 0.016094 0.132507 0.779519 0.085 Uiso 1 1 calc R U . . .
H0AC H 0.102803 0.087400 0.968033 0.085 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sn1 0.0383(3) 0.0353(3) 0.0273(3) 0.000 0.0140(2) 0.000
Br2 0.0621(4) 0.0381(3) 0.0405(3) -0.0004(2) 0.0255(3) -0.0040(2)
Br3 0.0522(5) 0.0586(5) 0.0318(4) 0.000 0.0201(3) 0.000
Br4 0.0427(4) 0.0656(6) 0.0440(5) 0.000 0.0127(4) 0.000
N1 0.047(3) 0.056(3) 0.039(2) 0.004(2) 0.023(2) 0.015(2)
C2 0.051(3) 0.060(4) 0.055(3) 0.010(3) 0.028(3) 0.019(3)
C0AA 0.059(4) 0.057(4) 0.053(4) 0.001(3) 0.020(3) 0.008(3)

_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
Sn1 Br2 2.9778(7) . ?
Sn1 Br2 2.9778(7) 6_565 ?
Sn1 Br3 2.7195(9) . ?
Sn1 Br4 2.7420(10) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C2 1.500(7) . ?
N1 C0AA 1.473(8) . ?
C2 C2 1.480(12) 7_557 ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?

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
Br2 Sn1 Br2 173.92(3) . 6_565 ?
Br3 Sn1 Br2 89.091(12) . . ?
Br3 Sn1 Br2 89.091(12) . 6_565 ?
Br3 Sn1 Br4 90.33(3) . . ?
Br4 Sn1 Br2 92.908(14) . . ?
Br4 Sn1 Br2 92.908(14) . 6_565 ?
H1A N1 H1B 108.0 . . ?
C2 N1 H1A 109.4 . . ?
C2 N1 H1B 109.4 . . ?
C0AA N1 H1A 109.4 . . ?
C0AA N1 H1B 109.4 . . ?
C0AA N1 C2 111.0(4) . . ?
N1 C2 H2A 109.9 . . ?
N1 C2 H2B 109.9 . . ?
C2 C2 N1 108.8(6) 7_557 . ?
C2 C2 H2A 109.9 7_557 . ?
C2 C2 H2B 109.9 7_557 . ?
H2A C2 H2B 108.3 . . ?
N1 C0AA H0AA 109.5 . . ?
N1 C0AA H0AB 109.5 . . ?
N1 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 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
C0AA N1 C2 C2 179.7(6) . . . 7_557 ?

_shelx_res_file                  
;
TITL x1 in C2/m #12
    x1.res
    created by SHELXL-2018/3 at 20:27:43 on 14-Sep-2022
REM reset to C2/m #12
CELL 0.71073 15.7498 14.5119 6.1502 90 111.88 90
ZERR 4 0.0016 0.0015 0.0006 0 0.003 0
LATT 7
SYMM -X,+Y,-Z
SFAC C H Br N Sn
UNIT 16 56 16 8 4

L.S. 4
PLAN  5
SIZE 0.1 0.12 0.15
TEMP 20
CONF
BOND $H
MORE -1
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\x1.hkl">
REM </olex2.extras>

WGHT    0.052200
EXTI    0.006422
FVAR       0.07464
SN1   5    0.112558    0.500000    0.370299    10.50000    0.03830    0.03535 =
         0.02734    0.00000    0.01399    0.00000
BR2   3    0.102309    0.295094    0.352326    11.00000    0.06210    0.03808 =
         0.04046   -0.00042    0.02550   -0.00402
BR3   3    0.116436    0.500000   -0.068084    10.50000    0.05217    0.05864 =
         0.03178    0.00000    0.02007    0.00000
BR4   3    0.300102    0.500000    0.561133    10.50000    0.04267    0.06559 =
         0.04402    0.00000    0.01273    0.00000
N1    4    0.126742    0.214487    0.874659    11.00000    0.04717    0.05611 =
         0.03938    0.00412    0.02252    0.01491
AFIX  23
H1A   2    0.108254    0.246194    0.972834    11.00000   -1.20000
H1B   2    0.111096    0.246113    0.741448    11.00000   -1.20000
AFIX   0
C2    1    0.228798    0.203698    0.979074    11.00000    0.05070    0.05999 =
         0.05516    0.00988    0.02799    0.01898
AFIX  23
H2A   2    0.246474    0.170045    1.125577    11.00000   -1.20000
H2B   2    0.249511    0.169318    0.872859    11.00000   -1.20000
AFIX   0
C0AA  1    0.080993    0.124040    0.828037    11.00000    0.05932    0.05740 =
         0.05313    0.00104    0.02018    0.00810
AFIX 137
H0AA  2    0.094270    0.093271    0.706177    11.00000   -1.50000
H0AB  2    0.016094    0.132507    0.779519    11.00000   -1.50000
H0AC  2    0.102803    0.087400    0.968033    11.00000   -1.50000
AFIX   0
HKLF 4




REM  x1 in C2/m #12
REM wR2 = 0.0970, GooF = S = 1.030, Restrained GooF = 1.030 for all data
REM R1 = 0.0373 for 1368 Fo > 4sig(Fo) and 0.0636 for all 1898 data
REM 57 parameters refined using 0 restraints

END

WGHT      0.0522      0.0000

REM Highest difference peak  2.326,  deepest hole -0.698,  1-sigma level  0.172
Q1    1   0.1157  0.5000 -0.2094  10.50000  0.05    2.33
Q2    1   0.1074  0.5000  0.2298  10.50000  0.05    1.91
Q3    1   0.1228  0.5000  0.5219  10.50000  0.05    1.82
Q4    1   0.2911  0.5000  0.4258  10.50000  0.05    1.25
Q5    1   0.1012  0.2932  0.4995  11.00000  0.05    1.16
;
_shelx_res_checksum              83451
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_x1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2207243'
loop_
_audit_author_name
_audit_author_address
'Yangyang Dang'
;Qufu Normal University
China
;
_audit_update_record             
;
2022-09-14 deposited with the CCDC.	2022-11-16 downloaded from the CCDC.
;
_audit_creation_date             2021-09-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        C13H16Br6N2Sn2
_chemical_formula_moiety         '2(Br3 Sn), C13 H16 N2'
_chemical_formula_sum            'C13 H16 Br6 N2 Sn2'
_chemical_formula_weight         917.12
_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'
Sn Sn -0.6537 1.4246 '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           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   10.7946(3)
_cell_length_b                   4.63560(10)
_cell_length_c                   22.9267(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.1280(10)
_cell_angle_gamma                90
_cell_volume                     1125.67(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5244
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.331
_cell_measurement_theta_min      2.885
_shelx_estimated_absorpt_T_max   0.426
_shelx_estimated_absorpt_T_min   0.248
_exptl_absorpt_coefficient_mu    12.867
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.2845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1559 before and 0.0671 after correction.
The Ratio of minimum to maximum transmission is 0.3815.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.706
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            9707
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.885
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                1918
_reflns_number_total             2300
_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       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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         0.916
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.222
_refine_ls_extinction_coef       0.0078(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         2300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0584P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0951
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Others
 Fixed Sof: H7A(0.5) H7B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B)
3.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C4(H4), C1(H1A), C2(H2), C5(H5)
;
_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
Sn Sn 0.16502(3) 0.21617(7) 0.55178(2) 0.04172(16) Uani 1 1 d . . . . .
Br1 Br 0.32405(5) 0.61509(13) 0.51515(2) 0.05311(19) Uani 1 1 d . . . . .
Br2 Br 0.32614(5) 0.19511(11) 0.65741(2) 0.05221(19) Uani 1 1 d . . . . .
Br3 Br 0.01588(6) 0.61449(14) 0.59256(2) 0.0630(2) Uani 1 1 d . . . . .
N1 N 0.4367(4) 0.6848(9) 0.86709(18) 0.0504(10) Uani 1 1 d . . . . .
H1 H 0.5051 0.6021 0.8847 0.061 Uiso 1 1 calc R . . . .
C4 C 0.2859(5) 0.7580(10) 0.7809(2) 0.0434(11) Uani 1 1 d . . . . .
H4 H 0.2551 0.7174 0.7410 0.052 Uiso 1 1 calc R . . . .
C3 C 0.2230(4) 0.9558(10) 0.81068(18) 0.0385(9) Uani 1 1 d . . . . .
C6 C 0.1095(4) 1.1163(10) 0.7795(2) 0.0451(11) Uani 1 1 d . . . . .
H6A H 0.1343 1.2384 0.7493 0.054 Uiso 1 1 calc R . . . .
H6B H 0.0803 1.2413 0.8080 0.054 Uiso 1 1 calc R . . . .
C1 C 0.3795(5) 0.8679(11) 0.8977(2) 0.0531(13) Uani 1 1 d . . . . .
H1A H 0.4128 0.9026 0.9376 0.064 Uiso 1 1 calc R . . . .
C7 C 0.0000 0.9261(14) 0.7500 0.0444(15) Uani 1 2 d S T P . .
H7A H -0.0267 0.8035 0.7796 0.053 Uiso 0.5 1 calc R . . . .
H7B H 0.0267 0.8035 0.7204 0.053 Uiso 0.5 1 calc R . . . .
C2 C 0.2719(5) 1.0052(11) 0.8707(2) 0.0477(11) Uani 1 1 d . . . . .
H2 H 0.2312 1.1316 0.8922 0.057 Uiso 1 1 calc R . . . .
C5 C 0.3921(5) 0.6244(11) 0.8101(2) 0.0485(11) Uani 1 1 d . . . . .
H5 H 0.4335 0.4912 0.7903 0.058 Uiso 1 1 calc R . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sn 0.0411(2) 0.0387(2) 0.0441(2) -0.00113(12) 0.00503(15) -0.00085(13)
Br1 0.0467(3) 0.0726(4) 0.0392(3) 0.0055(2) 0.0060(2) -0.0097(3)
Br2 0.0561(4) 0.0530(3) 0.0446(3) 0.0054(2) 0.0024(2) -0.0033(2)
Br3 0.0549(4) 0.0766(4) 0.0617(3) 0.0006(3) 0.0218(3) 0.0123(3)
N1 0.042(2) 0.054(2) 0.051(2) 0.0111(19) -0.0011(18) 0.003(2)
C4 0.045(3) 0.045(3) 0.039(2) 0.0006(19) 0.006(2) -0.001(2)
C3 0.035(2) 0.036(2) 0.043(2) -0.0001(19) 0.0046(17) -0.008(2)
C6 0.039(3) 0.039(3) 0.052(3) -0.004(2) -0.004(2) 0.002(2)
C1 0.052(3) 0.061(3) 0.041(2) 0.004(2) -0.003(2) -0.006(3)
C7 0.043(4) 0.039(3) 0.046(3) 0.000 -0.003(3) 0.000
C2 0.048(3) 0.054(3) 0.041(2) -0.008(2) 0.007(2) -0.001(2)
C5 0.041(3) 0.049(3) 0.057(3) 0.003(2) 0.014(2) 0.003(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
Sn Br1 2.7619(6) . ?
Sn Br2 2.6969(6) . ?
Sn Br3 2.7307(7) . ?
N1 C1 1.328(7) . ?
N1 C5 1.333(6) . ?
C4 C3 1.395(6) . ?
C4 C5 1.360(7) . ?
C3 C6 1.492(6) . ?
C3 C2 1.394(6) . ?
C6 C7 1.524(6) . ?
C1 C2 1.364(7) . ?
C7 C6 1.524(6) 2_556 ?

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
Br2 Sn Br1 88.071(17) . . ?
Br2 Sn Br3 92.157(18) . . ?
Br3 Sn Br1 95.36(2) . . ?
C1 N1 C5 122.4(4) . . ?
C5 C4 C3 120.2(4) . . ?
C4 C3 C6 121.7(4) . . ?
C2 C3 C4 117.6(4) . . ?
C2 C3 C6 120.7(4) . . ?
C3 C6 C7 114.7(4) . . ?
N1 C1 C2 120.0(4) . . ?
C6 C7 C6 109.3(5) . 2_556 ?
C1 C2 C3 120.0(5) . . ?
N1 C5 C4 119.8(5) . . ?

_shelx_res_file                  
;
    x1.res created by SHELXL-2014/7

TITL x1 in P2/c #13
CELL 0.71073 10.7946 4.6356 22.9267 90 101.128 90
ZERR 2 0.0003 0.0001 0.0006 0 0.001 0
LATT 1
SYMM -X,+Y,0.5-Z
SFAC C H Br N Sn
UNIT 26 32 12 4 4

L.S. 50
PLAN  20
SIZE 0.08 0.12 0.15
TEMP 20(2)
fmap 2
acta
SHEL 999 0.8
REM <olex2.extras>
REM <HklSrc "%.\\x1.hkl">
REM </olex2.extras>

WGHT    0.058400
EXTI    0.007845
FVAR       0.11007
SN    5    0.165023    0.216167    0.551778    11.00000    0.04110    0.03870 =
         0.04409   -0.00113    0.00503   -0.00085
BR1   3    0.324046    0.615090    0.515146    11.00000    0.04669    0.07256 =
         0.03916    0.00553    0.00598   -0.00971
BR2   3    0.326141    0.195105    0.657406    11.00000    0.05612    0.05300 =
         0.04457    0.00541    0.00236   -0.00334
BR3   3    0.015884    0.614495    0.592562    11.00000    0.05485    0.07663 =
         0.06168    0.00060    0.02179    0.01229
N1    4    0.436702    0.684803    0.867089    11.00000    0.04230    0.05420 =
         0.05076    0.01110   -0.00107    0.00309
AFIX  43
H1    2    0.505081    0.602108    0.884686    11.00000   -1.20000
AFIX   0
C4    1    0.285863    0.758031    0.780921    11.00000    0.04490    0.04487 =
         0.03939    0.00062    0.00551   -0.00079
AFIX  43
H4    2    0.255066    0.717448    0.741032    11.00000   -1.20000
AFIX   0
C3    1    0.222954    0.955839    0.810681    11.00000    0.03484    0.03632 =
         0.04322   -0.00012    0.00462   -0.00752
C6    1    0.109506    1.116330    0.779477    11.00000    0.03870    0.03935 =
         0.05213   -0.00427   -0.00375    0.00205
AFIX  23
H6A   2    0.134305    1.238394    0.749333    11.00000   -1.20000
H6B   2    0.080264    1.241284    0.807953    11.00000   -1.20000
AFIX   0
C1    1    0.379513    0.867892    0.897732    11.00000    0.05244    0.06058 =
         0.04145    0.00439   -0.00269   -0.00564
AFIX  43
H1A   2    0.412805    0.902557    0.937632    11.00000   -1.20000
AFIX   0
C7    1    0.000000    0.926122    0.750000    10.50000    0.04327    0.03943 =
         0.04585    0.00000   -0.00304    0.00000
AFIX  23
H7A   2   -0.026722    0.803507    0.779556    10.50000   -1.20000
H7B   2    0.026723    0.803509    0.720444    10.50000   -1.20000
AFIX   0
C2    1    0.271895    1.005178    0.870675    11.00000    0.04769    0.05376 =
         0.04113   -0.00803    0.00739   -0.00138
AFIX  43
H2    2    0.231209    1.131617    0.892248    11.00000   -1.20000
AFIX   0
C5    1    0.392092    0.624375    0.810070    11.00000    0.04100    0.04926 =
         0.05714    0.00335    0.01384    0.00265
AFIX  43
H5    2    0.433481    0.491212    0.790274    11.00000   -1.20000
AFIX   0
HKLF 4

REM  x1 in P2/c #13
REM R1 =  0.0323 for    1918 Fo > 4sig(Fo)  and  0.0398 for all    2300 data
REM    106 parameters refined using      0 restraints

END

WGHT      0.0584      0.0000

REM Highest difference peak  0.916,  deepest hole -0.705,  1-sigma level  0.222
Q1    1  -0.0059  0.2702  0.5444  11.00000  0.05    0.92
Q2    1   0.1472  0.2503  0.6396  11.00000  0.05    0.81
Q3    1   0.1863  0.5980  0.5984  11.00000  0.05    0.78
Q4    1   0.0423  0.2888  0.6028  11.00000  0.05    0.78
Q5    1   0.1392  0.6495  0.5130  11.00000  0.05    0.76
Q6    1   0.5218  1.0071  0.8799  11.00000  0.05    0.75
Q7    1   0.2004  0.6713  0.5842  11.00000  0.05    0.74
Q8    1   0.3434 -0.2535  0.6581  11.00000  0.05    0.69
Q9    1   0.7096  0.6763  0.8786  11.00000  0.05    0.68
Q10   1   0.2022  1.1532  0.7191  11.00000  0.05    0.67
Q11   1   0.1415 -0.1082  0.5012  11.00000  0.05    0.66
Q12   1   0.5456  1.1010  0.9111  11.00000  0.05    0.63
Q13   1   0.1468  0.5678  0.5477  11.00000  0.05    0.63
Q14   1   0.3642  0.7231  0.6856  11.00000  0.05    0.61
Q15   1   0.4421  0.5096  0.4760  11.00000  0.05    0.60
Q16   1   0.2840  0.1648  0.5017  11.00000  0.05    0.59
Q17   1   0.3211  0.9719  0.5154  11.00000  0.05    0.56
Q18   1   0.5553  0.3032  0.9349  11.00000  0.05    0.54
Q19   1   0.4777  1.1588  0.8648  11.00000  0.05    0.54
Q20   1   0.3072 -0.1504  0.6093  11.00000  0.05    0.54
;
_shelx_res_checksum              23578
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_x1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2207242'
loop_
_audit_author_name
_audit_author_address
'Yangyang Dang'
;Qufu Normal University
China
;
_audit_update_record             
;
2022-09-14 deposited with the CCDC.	2022-11-16 downloaded from the CCDC.
;
_audit_creation_date             2022-09-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        C4H14Br6N2Sn
_chemical_formula_moiety         'Br6 Sn, C4 H14 N2'
_chemical_formula_sum            'C4 H14 Br6 N2 Sn'
_chemical_formula_weight         688.32
_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'
Sn Sn -0.6537 1.4246 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.1983(6)
_cell_length_b                   13.5342(12)
_cell_length_c                   8.2833(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.687(3)
_cell_angle_gamma                90
_cell_volume                     792.99(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6187
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      29.573
_cell_measurement_theta_min      2.502
_shelx_estimated_absorpt_T_max   0.489
_shelx_estimated_absorpt_T_min   0.286
_exptl_absorpt_coefficient_mu    16.697
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1299 before and 0.0678 after correction.
The Ratio of minimum to maximum transmission is 0.6777.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.883
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12815
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.598
_diffrn_reflns_theta_min         2.502
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.878
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.948
_reflns_number_gt                3617
_reflns_number_total             4333
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.026(13)
_refine_ls_extinction_coef       0.0036(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   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         4333
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0284
_refine_ls_restrained_S_all      1.022
_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)+(0.0096P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0524
_refine_ls_wR_factor_ref         0.0549
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.974(13)
 0.026(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C9(H9A,H9B), C10(H10A,H10B), N1AA(H1AA,H1AB)
3.b Idealised Me refined as rotating group:
 C0AA(H0AA,H0AB,H0AC), C5(H5A,H5B,H5C)
;
_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
Sn1 Sn 0.64424(7) 0.49037(5) 0.23421(6) 0.02450(11) Uani 1 1 d . . . . .
Br2 Br 0.32485(11) 0.58188(6) 0.17520(10) 0.0338(2) Uani 1 1 d . . . . .
Br3 Br 0.96498(10) 0.39733(6) 0.29565(9) 0.03053(19) Uani 1 1 d . . . . .
Br4 Br 0.79069(12) 0.63982(6) 0.41369(11) 0.0395(2) Uani 1 1 d . . . . .
Br5 Br 0.49963(12) 0.34147(6) 0.05685(11) 0.0400(2) Uani 1 1 d . . . . .
Br6 Br 0.55475(12) 0.40869(6) 0.49731(11) 0.0394(2) Uani 1 1 d . . . . .
Br7 Br 0.73887(12) 0.57076(7) -0.02647(10) 0.0387(2) Uani 1 1 d . . . . .
N1 N 0.0511(9) 0.3981(5) 0.8916(7) 0.0327(15) Uani 1 1 d . . . . .
H1A H 0.158246 0.392818 0.964625 0.039 Uiso 1 1 calc R U . . .
H1B H -0.020917 0.443246 0.928202 0.039 Uiso 1 1 calc R U . . .
C9 C 0.1888(13) 0.5301(6) 0.7469(9) 0.042(2) Uani 1 1 d . . . . .
H9A H 0.107689 0.577465 0.787954 0.051 Uiso 1 1 calc R U . . .
H9B H 0.306435 0.525908 0.825681 0.051 Uiso 1 1 calc R U . . .
C0AA C -0.0469(12) 0.3030(7) 0.8754(11) 0.046(2) Uani 1 1 d . . . . .
H0AA H -0.167043 0.310014 0.803412 0.070 Uiso 1 1 calc R U . . .
H0AB H -0.065994 0.281297 0.981470 0.070 Uiso 1 1 calc R U . . .
H0AC H 0.028056 0.255122 0.830678 0.070 Uiso 1 1 calc R U . . .
C10 C 0.0944(12) 0.4306(7) 0.7297(9) 0.039(2) Uani 1 1 d . . . . .
H10A H -0.021733 0.434319 0.649037 0.047 Uiso 1 1 calc R U . . .
H10B H 0.176869 0.382764 0.691646 0.047 Uiso 1 1 calc R U . . .
N1AA N 0.2281(8) 0.5645(5) 0.5865(7) 0.0306(15) Uani 1 1 d . . . . .
H1AA H 0.120194 0.566028 0.513843 0.037 Uiso 1 1 calc R U . . .
H1AB H 0.304564 0.521453 0.550633 0.037 Uiso 1 1 calc R U . . .
C5 C 0.3167(14) 0.6644(6) 0.5957(12) 0.049(2) Uani 1 1 d . . . . .
H5A H 0.355977 0.678861 0.493678 0.074 Uiso 1 1 calc R U . . .
H5B H 0.424583 0.665611 0.683388 0.074 Uiso 1 1 calc R U . . .
H5C H 0.226609 0.712947 0.616050 0.074 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sn1 0.0210(2) 0.0283(2) 0.0234(2) -0.00006(19) 0.00220(16) 0.00070(18)
Br2 0.0278(4) 0.0402(5) 0.0320(4) -0.0008(4) 0.0019(3) 0.0098(4)
Br3 0.0230(4) 0.0402(5) 0.0272(4) -0.0015(3) 0.0017(3) 0.0052(3)
Br4 0.0367(5) 0.0352(5) 0.0437(5) -0.0103(4) -0.0003(4) -0.0028(4)
Br5 0.0352(4) 0.0336(5) 0.0454(5) -0.0102(4) -0.0076(4) 0.0006(4)
Br6 0.0415(5) 0.0428(5) 0.0380(5) 0.0122(4) 0.0178(4) 0.0120(4)
Br7 0.0401(5) 0.0442(5) 0.0340(5) 0.0104(4) 0.0125(4) 0.0051(4)
N1 0.033(4) 0.042(4) 0.023(3) 0.000(3) 0.004(3) 0.002(3)
C9 0.051(6) 0.053(6) 0.022(4) 0.006(4) 0.002(4) -0.007(5)
C0AA 0.047(5) 0.043(6) 0.051(6) -0.005(4) 0.013(4) -0.004(4)
C10 0.042(5) 0.053(6) 0.024(5) -0.001(4) 0.007(4) -0.004(4)
N1AA 0.023(3) 0.039(4) 0.029(4) -0.006(3) 0.003(3) 0.000(3)
C5 0.067(7) 0.037(5) 0.042(6) -0.009(4) 0.009(5) -0.008(5)

_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
Sn1 Br2 2.5772(9) . ?
Sn1 Br3 2.5961(9) . ?
Sn1 Br4 2.6137(10) . ?
Sn1 Br5 2.5953(10) . ?
Sn1 Br6 2.6282(10) . ?
Sn1 Br7 2.6183(10) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C0AA 1.463(11) . ?
N1 C10 1.498(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.503(10) . ?
C9 N1AA 1.484(9) . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
N1AA H1AA 0.8900 . ?
N1AA H1AB 0.8900 . ?
N1AA C5 1.490(10) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?

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
Br2 Sn1 Br3 179.50(4) . . ?
Br2 Sn1 Br4 89.28(3) . . ?
Br2 Sn1 Br5 90.90(3) . . ?
Br2 Sn1 Br6 90.70(3) . . ?
Br2 Sn1 Br7 90.19(3) . . ?
Br3 Sn1 Br4 90.78(3) . . ?
Br3 Sn1 Br6 88.81(3) . . ?
Br3 Sn1 Br7 90.31(3) . . ?
Br4 Sn1 Br6 89.36(3) . . ?
Br4 Sn1 Br7 90.48(4) . . ?
Br5 Sn1 Br3 89.03(3) . . ?
Br5 Sn1 Br4 179.76(4) . . ?
Br5 Sn1 Br6 90.49(3) . . ?
Br5 Sn1 Br7 89.67(3) . . ?
Br7 Sn1 Br6 179.10(4) . . ?
H1A N1 H1B 108.1 . . ?
C0AA N1 H1A 109.5 . . ?
C0AA N1 H1B 109.5 . . ?
C0AA N1 C10 110.7(7) . . ?
C10 N1 H1A 109.5 . . ?
C10 N1 H1B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
N1AA C9 H9A 109.5 . . ?
N1AA C9 H9B 109.5 . . ?
N1AA C9 C10 110.7(6) . . ?
N1 C0AA H0AA 109.5 . . ?
N1 C0AA H0AB 109.5 . . ?
N1 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
N1 C10 C9 110.1(6) . . ?
N1 C10 H10A 109.6 . . ?
N1 C10 H10B 109.6 . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.2 . . ?
C9 N1AA H1AA 109.0 . . ?
C9 N1AA H1AB 109.0 . . ?
C9 N1AA C5 112.9(6) . . ?
H1AA N1AA H1AB 107.8 . . ?
C5 N1AA H1AA 109.0 . . ?
C5 N1AA H1AB 109.0 . . ?
N1AA C5 H5A 109.5 . . ?
N1AA C5 H5B 109.5 . . ?
N1AA C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 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
C0AA N1 C10 C9 178.0(7) . . . . ?
C10 C9 N1AA C5 178.3(7) . . . . ?
N1AA C9 C10 N1 -178.5(7) . . . . ?

_shelx_res_file                  
;
TITL x1 in P21 #4
    x1.res
    created by SHELXL-2018/3 at 19:56:10 on 14-Sep-2022
CELL 0.71073 7.1983 13.5342 8.2833 90 100.687 90
ZERR 2 0.0006 0.0012 0.0008 0 0.003 0
LATT -1
SYMM -X,0.5+Y,-Z
SFAC C H Br N Sn
UNIT 8 28 12 4 2

L.S. 4
PLAN  12
SIZE 0.05 0.08 0.1
TEMP 20
CONF
BOND
MORE -1
BOND $H
fmap 2
acta
TWIN -1 0 0 0 -1 0 0 0 -1 2
REM <olex2.extras>
REM <HklSrc "%.\\x1.hkl">
REM </olex2.extras>

WGHT    0.009600
EXTI    0.003566
BASF   0.02559
FVAR       0.11522
SN1   5    0.644242    0.490371    0.234207    11.00000    0.02103    0.02828 =
         0.02344   -0.00006    0.00220    0.00070
BR2   3    0.324847    0.581881    0.175198    11.00000    0.02777    0.04018 =
         0.03204   -0.00080    0.00187    0.00984
BR3   3    0.964984    0.397329    0.295654    11.00000    0.02300    0.04022 =
         0.02724   -0.00152    0.00175    0.00521
BR4   3    0.790691    0.639819    0.413693    11.00000    0.03666    0.03524 =
         0.04368   -0.01035   -0.00033   -0.00277
BR5   3    0.499628    0.341474    0.056849    11.00000    0.03516    0.03363 =
         0.04540   -0.01021   -0.00757    0.00056
BR6   3    0.554755    0.408686    0.497309    11.00000    0.04154    0.04279 =
         0.03802    0.01216    0.01783    0.01196
BR7   3    0.738868    0.570758   -0.026468    11.00000    0.04009    0.04417 =
         0.03397    0.01045    0.01255    0.00514
N1    4    0.051141    0.398112    0.891648    11.00000    0.03297    0.04157 =
         0.02295   -0.00013    0.00367    0.00223
AFIX  23
H1A   2    0.158246    0.392818    0.964625    11.00000   -1.20000
H1B   2   -0.020917    0.443246    0.928202    11.00000   -1.20000
AFIX   0
C9    1    0.188833    0.530132    0.746895    11.00000    0.05077    0.05262 =
         0.02162    0.00576    0.00247   -0.00661
AFIX  23
H9A   2    0.107689    0.577465    0.787954    11.00000   -1.20000
H9B   2    0.306435    0.525908    0.825681    11.00000   -1.20000
AFIX   0
C0AA  1   -0.046881    0.302963    0.875407    11.00000    0.04728    0.04279 =
         0.05081   -0.00471    0.01311   -0.00431
AFIX 137
H0AA  2   -0.167043    0.310014    0.803412    11.00000   -1.50000
H0AB  2   -0.065994    0.281297    0.981470    11.00000   -1.50000
H0AC  2    0.028056    0.255122    0.830678    11.00000   -1.50000
AFIX   0
C10   1    0.094421    0.430640    0.729712    11.00000    0.04168    0.05299 =
         0.02401   -0.00080    0.00729   -0.00416
AFIX  23
H10A  2   -0.021733    0.434319    0.649037    11.00000   -1.20000
H10B  2    0.176869    0.382764    0.691646    11.00000   -1.20000
AFIX   0
N1AA  4    0.228059    0.564532    0.586491    11.00000    0.02285    0.03919 =
         0.02897   -0.00573    0.00274    0.00023
AFIX  23
H1AA  2    0.120194    0.566028    0.513843    11.00000   -1.20000
H1AB  2    0.304564    0.521453    0.550633    11.00000   -1.20000
AFIX   0
C5    1    0.316690    0.664367    0.595723    11.00000    0.06690    0.03719 =
         0.04247   -0.00930    0.00891   -0.00753
AFIX 137
H5A   2    0.355977    0.678861    0.493678    11.00000   -1.50000
H5B   2    0.424583    0.665611    0.683388    11.00000   -1.50000
H5C   2    0.226609    0.712947    0.616050    11.00000   -1.50000
AFIX   0
HKLF 4




REM  x1 in P21 #4
REM wR2 = 0.0549, GooF = S = 1.022, Restrained GooF = 1.022 for all data
REM R1 = 0.0284 for 3617 Fo > 4sig(Fo) and 0.0404 for all 4333 data
REM 122 parameters refined using 1 restraints

END

WGHT      0.0093      0.0000

REM Highest difference peak  0.599,  deepest hole -0.667,  1-sigma level  0.122
Q1    1   0.8768  0.6361  0.3618  11.00000  0.05    0.60
Q2    1   0.6967  0.5765  0.0534  11.00000  0.05    0.55
Q3    1   0.6853  0.4927  0.1018  11.00000  0.05    0.54
Q4    1   0.4296  0.3445  0.1403  11.00000  0.05    0.52
Q5    1   0.6070  0.3974  0.4016  11.00000  0.05    0.50
Q6    1   0.7698  0.5897  0.4512  11.00000  0.05    0.49
Q7    1   0.5938  0.4175  0.1168  11.00000  0.05    0.49
Q8    1   0.7162  0.6828  0.3751  11.00000  0.05    0.48
Q9    1   0.4767  0.3984  0.5737  11.00000  0.05    0.48
Q10   1   0.2730  0.5796  0.3162  11.00000  0.05    0.48
Q11   1   0.7038  0.5968 -0.0468  11.00000  0.05    0.47
Q12   1   0.4591  0.5184  0.2385  11.00000  0.05    0.46
;
_shelx_res_checksum              83660
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.974(13)
2 0.026(13)

####################################################################### 
# 
# 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_x1_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2207244'
loop_
_audit_author_name
_audit_author_address
'Yangyang Dang'
;Qufu Normal University
China
;
_audit_update_record             
;
2022-09-14 deposited with the CCDC.	2022-11-16 downloaded from the CCDC.
;
_audit_creation_date             2022-05-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        C13H16Br6NSn
_chemical_formula_moiety         'Br6 Sn, C13 H16 N2'
_chemical_formula_sum            'C13 H16 Br6 N2 Sn'
_chemical_formula_weight         798.43
_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 0.0033 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'
Sn Sn -0.6537 1.4246 '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                   8.9183(10)
_cell_length_b                   21.856(2)
_cell_length_c                   11.2936(12)
_cell_angle_alpha                90
_cell_angle_beta                 106.313(4)
_cell_angle_gamma                90
_cell_volume                     2112.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8287
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      28.782
_cell_measurement_theta_min      2.380
_shelx_estimated_absorpt_T_max   0.367
_shelx_estimated_absorpt_T_min   0.211
_exptl_absorpt_coefficient_mu    12.554
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.3795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1375 before and 0.0625 after correction.
The Ratio of minimum to maximum transmission is 0.5088.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.510
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            33977
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.183
_diffrn_reflns_theta_min         2.097
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3659
_reflns_number_total             5690
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.996
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       0.00750(17)
_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   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         5690
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.026
_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)+(0.0293P)²+0.8629P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0786
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00G(H00A,H00B), C00I(H00G,H00I), C00K(H00K,H00L)
2.b Aromatic/amide H refined with riding coordinates:
 N008(H008), N009(H009), C00C(H00C), C00D(H00D), C00E(H00E), C00F(H00F),
 C00H(H00H), C00J(H00J), C00L(H00M), C00M(H00N)
;
_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
Sn01 Sn 1.14399(3) 0.61143(2) 0.30851(3) 0.03114(10) Uani 1 1 d . . . . .
Br02 Br 0.84585(5) 0.61079(2) 0.29737(4) 0.03993(13) Uani 1 1 d . . . . .
Br03 Br 1.09964(6) 0.50728(2) 0.18601(5) 0.04419(14) Uani 1 1 d . . . . .
Br04 Br 1.07421(6) 0.67159(3) 0.10480(5) 0.04910(16) Uani 1 1 d . . . . .
Br05 Br 1.19959(7) 0.55223(3) 0.51818(5) 0.05431(16) Uani 1 1 d . . . . .
Br06 Br 1.43280(6) 0.60770(3) 0.30970(5) 0.05250(16) Uani 1 1 d . . . . .
Br07 Br 1.18578(7) 0.71083(3) 0.43579(6) 0.05564(17) Uani 1 1 d . . . . .
N008 N 0.7253(5) 0.4695(2) 0.1401(4) 0.0494(11) Uani 1 1 d . . . . .
H008 H 0.801337 0.495085 0.161817 0.059 Uiso 1 1 calc R U . . .
N009 N 0.1069(6) 0.3686(3) 0.3898(4) 0.0621(14) Uani 1 1 d . . . . .
H009 H 0.039496 0.386546 0.419401 0.074 Uiso 1 1 calc R U . . .
C00A C 0.4856(5) 0.3873(2) 0.0752(4) 0.0398(11) Uani 1 1 d . . . . .
C00B C 0.3197(6) 0.3125(2) 0.2955(4) 0.0416(12) Uani 1 1 d . . . . .
C00C C 0.6245(6) 0.3777(3) 0.0461(5) 0.0543(15) Uani 1 1 d . . . . .
H00C H 0.637497 0.342479 0.003905 0.065 Uiso 1 1 calc R U . . .
C00D C 0.5938(6) 0.4814(3) 0.1692(5) 0.0521(14) Uani 1 1 d . . . . .
H00D H 0.583969 0.517162 0.210933 0.063 Uiso 1 1 calc R U . . .
C00E C 0.3585(7) 0.3633(3) 0.3703(5) 0.0492(13) Uani 1 1 d . . . . .
H00E H 0.459443 0.378880 0.389357 0.059 Uiso 1 1 calc R U . . .
C00F C 0.4733(6) 0.4405(3) 0.1372(5) 0.0496(14) Uani 1 1 d . . . . .
H00F H 0.381302 0.448683 0.157604 0.059 Uiso 1 1 calc R U . . .
C00G C 0.4355(6) 0.2814(3) 0.2428(5) 0.0542(14) Uani 1 1 d . . . . .
H00A H 0.449895 0.239809 0.273750 0.065 Uiso 1 1 calc R U . . .
H00B H 0.535033 0.302297 0.272191 0.065 Uiso 1 1 calc R U . . .
C00H C 0.7432(6) 0.4197(3) 0.0788(5) 0.0532(14) Uani 1 1 d . . . . .
H00H H 0.835756 0.413230 0.058138 0.064 Uiso 1 1 calc R U . . .
C00I C 0.3906(7) 0.2795(3) 0.1035(5) 0.0610(16) Uani 1 1 d . . . . .
H00G H 0.299439 0.253526 0.074527 0.073 Uiso 1 1 calc R U . . .
H00I H 0.475241 0.260771 0.078084 0.073 Uiso 1 1 calc R U . . .
C00J C 0.2501(8) 0.3907(3) 0.4164(5) 0.0597(16) Uani 1 1 d . . . . .
H00J H 0.276895 0.425001 0.466704 0.072 Uiso 1 1 calc R U . . .
C00K C 0.3546(6) 0.3419(3) 0.0406(5) 0.0573(16) Uani 1 1 d . . . . .
H00K H 0.326160 0.335877 -0.048022 0.069 Uiso 1 1 calc R U . . .
H00L H 0.264559 0.359156 0.060734 0.069 Uiso 1 1 calc R U . . .
C00L C 0.0630(7) 0.3196(3) 0.3189(6) 0.0656(17) Uani 1 1 d . . . . .
H00M H -0.038834 0.305046 0.301856 0.079 Uiso 1 1 calc R U . . .
C00M C 0.1688(6) 0.2911(3) 0.2714(5) 0.0532(14) Uani 1 1 d . . . . .
H00N H 0.138821 0.256646 0.221959 0.064 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sn01 0.03000(16) 0.03422(18) 0.03089(17) -0.00082(13) 0.01133(13) 0.00244(13)
Br02 0.0322(2) 0.0501(3) 0.0417(3) 0.0027(2) 0.0174(2) 0.0024(2)
Br03 0.0406(3) 0.0414(3) 0.0531(3) -0.0131(2) 0.0173(2) -0.0011(2)
Br04 0.0535(3) 0.0543(3) 0.0473(3) 0.0177(3) 0.0270(3) 0.0119(3)
Br05 0.0663(4) 0.0590(4) 0.0369(3) 0.0122(3) 0.0132(3) 0.0148(3)
Br06 0.0300(3) 0.0672(4) 0.0611(4) -0.0166(3) 0.0140(2) 0.0021(2)
Br07 0.0554(3) 0.0458(3) 0.0656(4) -0.0218(3) 0.0168(3) 0.0006(3)
N008 0.048(3) 0.049(3) 0.054(3) -0.005(2) 0.018(2) -0.009(2)
N009 0.072(4) 0.073(4) 0.050(3) 0.007(3) 0.032(3) 0.025(3)
C00A 0.035(3) 0.055(3) 0.032(2) 0.001(2) 0.013(2) 0.003(2)
C00B 0.048(3) 0.042(3) 0.035(3) 0.004(2) 0.012(2) 0.001(2)
C00C 0.054(3) 0.057(4) 0.062(4) -0.017(3) 0.032(3) 0.001(3)
C00D 0.060(4) 0.047(3) 0.057(3) -0.008(3) 0.028(3) 0.008(3)
C00E 0.057(3) 0.051(3) 0.038(3) -0.005(3) 0.011(3) -0.008(3)
C00F 0.038(3) 0.065(4) 0.052(3) 0.006(3) 0.023(2) 0.012(3)
C00G 0.058(3) 0.044(3) 0.064(4) 0.000(3) 0.023(3) 0.004(3)
C00H 0.048(3) 0.056(4) 0.066(4) -0.017(3) 0.032(3) -0.005(3)
C00I 0.061(4) 0.066(4) 0.061(4) -0.025(3) 0.025(3) -0.011(3)
C00J 0.090(5) 0.048(4) 0.037(3) -0.009(3) 0.012(3) 0.002(3)
C00K 0.043(3) 0.090(5) 0.035(3) 0.001(3) 0.005(2) -0.010(3)
C00L 0.063(4) 0.075(5) 0.068(4) 0.001(4) 0.033(3) -0.010(3)
C00M 0.058(3) 0.043(3) 0.062(4) -0.010(3) 0.023(3) -0.015(3)

_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
Sn01 Br02 2.6263(6) . ?
Sn01 Br03 2.6353(6) . ?
Sn01 Br04 2.5701(6) . ?
Sn01 Br05 2.6205(6) . ?
Sn01 Br06 2.5732(6) . ?
Sn01 Br07 2.5739(7) . ?
N008 H008 0.8600 . ?
N008 C00D 1.329(6) . ?
N008 C00H 1.323(7) . ?
N009 H009 0.8600 . ?
N009 C00J 1.319(8) . ?
N009 C00L 1.328(8) . ?
C00A C00C 1.384(7) . ?
C00A C00F 1.376(7) . ?
C00A C00K 1.499(7) . ?
C00B C00E 1.379(7) . ?
C00B C00G 1.492(7) . ?
C00B C00M 1.378(7) . ?
C00C H00C 0.9300 . ?
C00C C00H 1.370(7) . ?
C00D H00D 0.9300 . ?
C00D C00F 1.366(7) . ?
C00E H00E 0.9300 . ?
C00E C00J 1.359(8) . ?
C00F H00F 0.9300 . ?
C00G H00A 0.9700 . ?
C00G H00B 0.9700 . ?
C00G C00I 1.511(8) . ?
C00H H00H 0.9300 . ?
C00I H00G 0.9700 . ?
C00I H00I 0.9700 . ?
C00I C00K 1.530(8) . ?
C00J H00J 0.9300 . ?
C00K H00K 0.9700 . ?
C00K H00L 0.9700 . ?
C00L H00M 0.9300 . ?
C00L C00M 1.361(8) . ?
C00M H00N 0.9300 . ?

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
Br02 Sn01 Br03 88.262(18) . . ?
Br04 Sn01 Br02 88.423(18) . . ?
Br04 Sn01 Br03 90.52(2) . . ?
Br04 Sn01 Br05 176.64(2) . . ?
Br04 Sn01 Br06 90.64(2) . . ?
Br04 Sn01 Br07 91.64(2) . . ?
Br05 Sn01 Br02 88.440(19) . . ?
Br05 Sn01 Br03 90.59(2) . . ?
Br06 Sn01 Br02 176.84(2) . . ?
Br06 Sn01 Br03 88.729(19) . . ?
Br06 Sn01 Br05 92.55(2) . . ?
Br06 Sn01 Br07 92.07(2) . . ?
Br07 Sn01 Br02 90.977(19) . . ?
Br07 Sn01 Br03 177.68(2) . . ?
Br07 Sn01 Br05 87.20(2) . . ?
C00D N008 H008 118.8 . . ?
C00H N008 H008 118.8 . . ?
C00H N008 C00D 122.3(5) . . ?
C00J N009 H009 118.8 . . ?
C00J N009 C00L 122.4(5) . . ?
C00L N009 H009 118.8 . . ?
C00C C00A C00K 121.5(5) . . ?
C00F C00A C00C 117.0(5) . . ?
C00F C00A C00K 121.6(5) . . ?
C00E C00B C00G 121.9(5) . . ?
C00M C00B C00E 117.2(5) . . ?
C00M C00B C00G 120.9(5) . . ?
C00A C00C H00C 119.7 . . ?
C00H C00C C00A 120.6(5) . . ?
C00H C00C H00C 119.7 . . ?
N008 C00D H00D 120.3 . . ?
N008 C00D C00F 119.3(5) . . ?
C00F C00D H00D 120.3 . . ?
C00B C00E H00E 119.8 . . ?
C00J C00E C00B 120.5(5) . . ?
C00J C00E H00E 119.8 . . ?
C00A C00F H00F 119.4 . . ?
C00D C00F C00A 121.2(5) . . ?
C00D C00F H00F 119.4 . . ?
C00B C00G H00A 108.6 . . ?
C00B C00G H00B 108.6 . . ?
C00B C00G C00I 114.7(5) . . ?
H00A C00G H00B 107.6 . . ?
C00I C00G H00A 108.6 . . ?
C00I C00G H00B 108.6 . . ?
N008 C00H C00C 119.6(5) . . ?
N008 C00H H00H 120.2 . . ?
C00C C00H H00H 120.2 . . ?
C00G C00I H00G 108.6 . . ?
C00G C00I H00I 108.6 . . ?
C00G C00I C00K 114.7(5) . . ?
H00G C00I H00I 107.6 . . ?
C00K C00I H00G 108.6 . . ?
C00K C00I H00I 108.6 . . ?
N009 C00J C00E 119.9(5) . . ?
N009 C00J H00J 120.1 . . ?
C00E C00J H00J 120.1 . . ?
C00A C00K C00I 115.0(5) . . ?
C00A C00K H00K 108.5 . . ?
C00A C00K H00L 108.5 . . ?
C00I C00K H00K 108.5 . . ?
C00I C00K H00L 108.5 . . ?
H00K C00K H00L 107.5 . . ?
N009 C00L H00M 120.4 . . ?
N009 C00L C00M 119.2(6) . . ?
C00M C00L H00M 120.4 . . ?
C00B C00M H00N 119.6 . . ?
C00L C00M C00B 120.9(5) . . ?
C00L C00M H00N 119.6 . . ?

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
N008 C00D C00F C00A -0.1(8) . . . . ?
N009 C00L C00M C00B -0.3(9) . . . . ?
C00A C00C C00H N008 0.8(9) . . . . ?
C00B C00E C00J N009 0.1(9) . . . . ?
C00B C00G C00I C00K 55.0(7) . . . . ?
C00C C00A C00F C00D -0.6(8) . . . . ?
C00C C00A C00K C00I 64.7(7) . . . . ?
C00D N008 C00H C00C -1.6(9) . . . . ?
C00E C00B C00G C00I -120.1(6) . . . . ?
C00E C00B C00M C00L 0.7(8) . . . . ?
C00F C00A C00C C00H 0.3(8) . . . . ?
C00F C00A C00K C00I -115.4(6) . . . . ?
C00G C00B C00E C00J 179.7(5) . . . . ?
C00G C00B C00M C00L -179.6(5) . . . . ?
C00G C00I C00K C00A 58.9(7) . . . . ?
C00H N008 C00D C00F 1.2(8) . . . . ?
C00J N009 C00L C00M -0.2(9) . . . . ?
C00K C00A C00C C00H -179.8(5) . . . . ?
C00K C00A C00F C00D 179.5(5) . . . . ?
C00L N009 C00J C00E 0.3(9) . . . . ?
C00M C00B C00E C00J -0.6(8) . . . . ?
C00M C00B C00G C00I 60.1(7) . . . . ?

_shelx_res_file                  
;
TITL x1_a.res in P2(1)/c
    x1.res
    created by SHELXL-2018/3 at 22:48:38 on 23-May-2022
REM Old TITL x1_a.res in P2(1)/c
REM SHELXT solution in P2(1)/c: R1 0.145, Rweak 0.008, Alpha 0.025
REM <I/s> 0.750 for 132 systematic absences, Orientation as input
REM Formula found by SHELXT: C14 N Br6 Sn
CELL 0.71073 8.9183 21.8565 11.2936 90 106.313 90
ZERR 4 0.001 0.0024 0.0012 0 0.004 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H Br N Sn
UNIT 52 64 24 8 4

L.S. 4 0 0
PLAN  11
SIZE 0.1 0.15 0.18
TEMP 20
CONF
list 4
fmap 2 53
MORE -1
ACTA
BOND $H
REM <olex2.extras>
REM <HklSrc "%.\\x1.hkl">
REM </olex2.extras>

WGHT    0.029300    0.862900
EXTI    0.007495
FVAR       0.27162
SN01  5    1.143986    0.611426    0.308510    11.00000    0.03000    0.03422 =
         0.03089   -0.00082    0.01133    0.00244
BR02  3    0.845854    0.610792    0.297369    11.00000    0.03222    0.05015 =
         0.04173    0.00270    0.01745    0.00238
BR03  3    1.099641    0.507278    0.186006    11.00000    0.04061    0.04143 =
         0.05305   -0.01313    0.01729   -0.00112
BR04  3    1.074206    0.671593    0.104799    11.00000    0.05351    0.05433 =
         0.04729    0.01773    0.02701    0.01186
BR05  3    1.199594    0.552232    0.518180    11.00000    0.06628    0.05896 =
         0.03693    0.01218    0.01325    0.01481
BR06  3    1.432795    0.607704    0.309699    11.00000    0.02999    0.06717 =
         0.06110   -0.01662    0.01403    0.00205
BR07  3    1.185780    0.710832    0.435791    11.00000    0.05535    0.04579 =
         0.06564   -0.02184    0.01678    0.00059
N008  4    0.725258    0.469505    0.140087    11.00000    0.04778    0.04909 =
         0.05360   -0.00503    0.01770   -0.00925
AFIX  43
H008  2    0.801337    0.495085    0.161817    11.00000   -1.20000
AFIX   0
N009  4    0.106881    0.368607    0.389792    11.00000    0.07243    0.07257 =
         0.05019    0.00682    0.03202    0.02500
AFIX  43
H009  2    0.039496    0.386546    0.419401    11.00000   -1.20000
AFIX   0
C00A  1    0.485643    0.387321    0.075211    11.00000    0.03462    0.05499 =
         0.03197    0.00094    0.01284    0.00262
C00B  1    0.319703    0.312467    0.295501    11.00000    0.04757    0.04197 =
         0.03531    0.00444    0.01189    0.00116
C00C  1    0.624547    0.377732    0.046089    11.00000    0.05356    0.05709 =
         0.06170   -0.01655    0.03183    0.00072
AFIX  43
H00C  2    0.637497    0.342479    0.003905    11.00000   -1.20000
AFIX   0
C00D  1    0.593823    0.481377    0.169195    11.00000    0.05974    0.04664 =
         0.05719   -0.00793    0.02828    0.00819
AFIX  43
H00D  2    0.583969    0.517162    0.210933    11.00000   -1.20000
AFIX   0
C00E  1    0.358452    0.363280    0.370329    11.00000    0.05703    0.05149 =
         0.03787   -0.00497    0.01123   -0.00829
AFIX  43
H00E  2    0.459443    0.378880    0.389357    11.00000   -1.20000
AFIX   0
C00F  1    0.473294    0.440469    0.137173    11.00000    0.03806    0.06530 =
         0.05183    0.00571    0.02322    0.01231
AFIX  43
H00F  2    0.381302    0.448683    0.157604    11.00000   -1.20000
AFIX   0
C00G  1    0.435490    0.281424    0.242779    11.00000    0.05789    0.04390 =
         0.06412   -0.00009    0.02272    0.00430
AFIX  23
H00A  2    0.449895    0.239809    0.273750    11.00000   -1.20000
H00B  2    0.535033    0.302297    0.272191    11.00000   -1.20000
AFIX   0
C00H  1    0.743175    0.419709    0.078842    11.00000    0.04790    0.05603 =
         0.06555   -0.01715    0.03192   -0.00453
AFIX  43
H00H  2    0.835756    0.413230    0.058138    11.00000   -1.20000
AFIX   0
C00I  1    0.390606    0.279502    0.103453    11.00000    0.06109    0.06603 =
         0.06088   -0.02464    0.02532   -0.01054
AFIX  23
H00G  2    0.299439    0.253526    0.074527    11.00000   -1.20000
H00I  2    0.475241    0.260771    0.078084    11.00000   -1.20000
AFIX   0
C00J  1    0.250096    0.390708    0.416443    11.00000    0.08980    0.04794 =
         0.03749   -0.00906    0.01177    0.00203
AFIX  43
H00J  2    0.276895    0.425001    0.466704    11.00000   -1.20000
AFIX   0
C00K  1    0.354581    0.341908    0.040603    11.00000    0.04310    0.09028 =
         0.03506    0.00124    0.00507   -0.01011
AFIX  23
H00K  2    0.326160    0.335877   -0.048022    11.00000   -1.20000
H00L  2    0.264559    0.359156    0.060734    11.00000   -1.20000
AFIX   0
C00L  1    0.062970    0.319634    0.318857    11.00000    0.06260    0.07522 =
         0.06775    0.00119    0.03272   -0.01030
AFIX  43
H00M  2   -0.038834    0.305046    0.301856    11.00000   -1.20000
AFIX   0
C00M  1    0.168780    0.291066    0.271361    11.00000    0.05802    0.04285 =
         0.06238   -0.00987    0.02302   -0.01465
AFIX  43
H00N  2    0.138821    0.256646    0.221959    11.00000   -1.20000
AFIX   0
HKLF 4




REM  x1_a.res in P2(1)/c
REM wR2 = 0.0786, GooF = S = 1.026, Restrained GooF = 1.026 for all data
REM R1 = 0.0365 for 3659 Fo > 4sig(Fo) and 0.0789 for all 5690 data
REM 200 parameters refined using 0 restraints

END

WGHT      0.0293      0.8629

REM Highest difference peak  0.996,  deepest hole -0.881,  1-sigma level  0.141
Q1    1   1.1600  0.6802  0.1589  11.00000  0.05    1.00
Q2    1   1.4163  0.5745  0.3484  11.00000  0.05    0.95
Q3    1   1.2690  0.5400  0.4938  11.00000  0.05    0.88
Q4    1   1.2856  0.6175  0.3163  11.00000  0.05    0.83
Q5    1   1.4563  0.6188  0.3182  11.00000  0.05    0.73
Q6    1   1.1124  0.5323  0.4952  11.00000  0.05    0.67
Q7    1   1.4099  0.6207  0.3023  11.00000  0.05    0.60
Q8    1   1.0343  0.6782  0.1130  11.00000  0.05    0.58
Q9    1   1.2224  0.7243  0.3810  11.00000  0.05    0.53
Q10   1   0.9689  0.6019  0.2959  11.00000  0.05    0.51
Q11   1   1.2091  0.5773  0.5371  11.00000  0.05    0.48
;
_shelx_res_checksum              82848
_olex2_submission_special_instructions 'No special instructions were received'
